2,3-dihydro-1,4-benzoxazin-4-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;2,3-dihydroindol-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;1,3-dihydroisoindol-2-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,5-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,6-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;[3-(2,2-dimethylpropyl)phenyl]-(4-methylpiperazin-1-yl)methanone;[3-(2,2-dimethylpropyl)phenyl]-piperazin-1-ylmethanone

C133H167N11O8 — CID 161401327

IUPAC2,3-dihydro-1,4-benzoxazin-4-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;2,3-dihydroindol-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;1,3-dihydroisoindol-2-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,5-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,6-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;[3-(2,2-dimethylpropyl)phenyl]-(4-methylpiperazin-1-yl)methanone;[3-(2,2-dimethylpropyl)phenyl]-piperazin-1-ylmethanone
SMILESCC(C)(C)Cc1cccc(C(=O)N2CCCc3cnccc32)c1.CC(C)(C)Cc1cccc(C(=O)N2CCCc3ncccc32)c1.CC(C)(C)Cc1cccc(C(=O)N2CCNCC2)c1.CC(C)(C)Cc1cccc(C(=O)N2CCOc3ccccc32)c1.CC(C)(C)Cc1cccc(C(=O)N2CCc3ccccc32)c1.CC(C)(C)Cc1cccc(C(=O)N2Cc3ccccc3C2)c1.CN1CCN(C(=O)c2cccc(CC(C)(C)C)c2)CC1
InChIInChI=1S/2C20H24N2O.C20H23NO2.2C20H23NO.C17H26N2O.C16H24N2O/c1-20(2,3)14-15-7-4-8-16(13-15)19(23)22-12-6-9-17-18(22)10-5-11-21-17;1-20(2,3)13-15-6-4-7-16(12-15)19(23)22-11-5-8-17-14-21-10-9-18(17)22;1-20(2,3)14-15-7-6-8-16(13-15)19(22)21-11-12-23-18-10-5-4-9-17(18)21;1-20(2,3)14-15-7-6-9-17(13-15)19(22)21-12-11-16-8-4-5-10-18(16)21;1-20(2,3)12-15-7-6-10-16(11-15)19(22)21-13-17-8-4-5-9-18(17)14-21;1-17(2,3)13-14-6-5-7-15(12-14)16(20)19-10-8-18(4)9-11-19;1-16(2,3)12-13-5-4-6-14(11-13)15(19)18-9-7-17-8-10-18/h4-5,7-8,10-11,13H,6,9,12,14H2,1-3H3;4,6-7,9-10,12,14H,5,8,11,13H2,1-3H3;4-10,13H,11-12,14H2,1-3H3;4-10,13H,11-12,14H2,1-3H3;4-11H,12-14H2,1-3H3;5-7,12H,8-11,13H2,1-4H3;4-6,11,17H,7-10,12H2,1-3H3
InChIKeyVUGVMDVODKPELG-UHFFFAOYSA-N
MW2047.87 g/mol
LogP26.73
Rot. Bonds14

About 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;2,3-dihydroindol-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;1,3-dihydroisoindol-2-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,5-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,6-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;[3-(2,2-dimethylpropyl)phenyl]-(4-methylpiperazin-1-yl)methanone;[3-(2,2-dimethylpropyl)phenyl]-piperazin-1-ylmethanone

2,3-dihydro-1,4-benzoxazin-4-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;2,3-dihydroindol-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;1,3-dihydroisoindol-2-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,5-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,6-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;[3-(2,2-dimethylpropyl)phenyl]-(4-methylpiperazin-1-yl)methanone;[3-(2,2-dimethylpropyl)phenyl]-piperazin-1-ylmethanone (PubChem CID 161401327) has the molecular formula C133H167N11O8 and a molecular weight of 2047.87 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;2,3-dihydroindol-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;1,3-dihydroisoindol-2-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,5-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,6-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;[3-(2,2-dimethylpropyl)phenyl]-(4-methylpiperazin-1-yl)methanone;[3-(2,2-dimethylpropyl)phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzoxazin-4-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;2,3-dihydroindol-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;1,3-dihydroisoindol-2-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,5-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,6-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;[3-(2,2-dimethylpropyl)phenyl]-(4-methylpiperazin-1-yl)methanone;[3-(2,2-dimethylpropyl)phenyl]-piperazin-1-ylmethanone
PubChem CID161401327
Molecular FormulaC133H167N11O8
Molecular Weight2047.87 g/mol
Exact Mass2046.30
IUPAC Name2,3-dihydro-1,4-benzoxazin-4-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;2,3-dihydroindol-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;1,3-dihydroisoindol-2-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,5-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,6-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;[3-(2,2-dimethylpropyl)phenyl]-(4-methylpiperazin-1-yl)methanone;[3-(2,2-dimethylpropyl)phenyl]-piperazin-1-ylmethanone
SMILESCC(C)(C)Cc1cccc(C(=O)N2CCCc3cnccc32)c1.CC(C)(C)Cc1cccc(C(=O)N2CCCc3ncccc32)c1.CC(C)(C)Cc1cccc(C(=O)N2CCNCC2)c1.CC(C)(C)Cc1cccc(C(=O)N2CCOc3ccccc32)c1.CC(C)(C)Cc1cccc(C(=O)N2CCc3ccccc32)c1.CC(C)(C)Cc1cccc(C(=O)N2Cc3ccccc3C2)c1.CN1CCN(C(=O)c2cccc(CC(C)(C)C)c2)CC1
InChIInChI=1S/2C20H24N2O.C20H23NO2.2C20H23NO.C17H26N2O.C16H24N2O/c1-20(2,3)14-15-7-4-8-16(13-15)19(23)22-12-6-9-17-18(22)10-5-11-21-17;1-20(2,3)13-15-6-4-7-16(12-15)19(23)22-11-5-8-17-14-21-10-9-18(17)22;1-20(2,3)14-15-7-6-8-16(13-15)19(22)21-11-12-23-18-10-5-4-9-17(18)21;1-20(2,3)14-15-7-6-9-17(13-15)19(22)21-12-11-16-8-4-5-10-18(16)21;1-20(2,3)12-15-7-6-10-16(11-15)19(22)21-13-17-8-4-5-9-18(17)14-21;1-17(2,3)13-14-6-5-7-15(12-14)16(20)19-10-8-18(4)9-11-19;1-16(2,3)12-13-5-4-6-14(11-13)15(19)18-9-7-17-8-10-18/h4-5,7-8,10-11,13H,6,9,12,14H2,1-3H3;4,6-7,9-10,12,14H,5,8,11,13H2,1-3H3;4-10,13H,11-12,14H2,1-3H3;4-10,13H,11-12,14H2,1-3H3;4-11H,12-14H2,1-3H3;5-7,12H,8-11,13H2,1-4H3;4-6,11,17H,7-10,12H2,1-3H3
InChIKeyVUGVMDVODKPELG-UHFFFAOYSA-N
XLogP26.73
TPSA192.45 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms152
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002047.87
LogP ≤ 526.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;2,3-dihydroindol-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;1,3-dihydroisoindol-2-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,5-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,6-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;[3-(2,2-dimethylpropyl)phenyl]-(4-methylpiperazin-1-yl)methanone;[3-(2,2-dimethylpropyl)phenyl]-piperazin-1-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;2,3-dihydroindol-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;1,3-dihydroisoindol-2-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,5-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,6-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;[3-(2,2-dimethylpropyl)phenyl]-(4-methylpiperazin-1-yl)methanone;[3-(2,2-dimethylpropyl)phenyl]-piperazin-1-ylmethanone?
The IUPAC name of 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;2,3-dihydroindol-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;1,3-dihydroisoindol-2-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,5-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,6-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;[3-(2,2-dimethylpropyl)phenyl]-(4-methylpiperazin-1-yl)methanone;[3-(2,2-dimethylpropyl)phenyl]-piperazin-1-ylmethanone (CID 161401327) is 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;2,3-dihydroindol-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;1,3-dihydroisoindol-2-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,5-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,6-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;[3-(2,2-dimethylpropyl)phenyl]-(4-methylpiperazin-1-yl)methanone;[3-(2,2-dimethylpropyl)phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;2,3-dihydroindol-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;1,3-dihydroisoindol-2-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,5-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,6-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;[3-(2,2-dimethylpropyl)phenyl]-(4-methylpiperazin-1-yl)methanone;[3-(2,2-dimethylpropyl)phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;2,3-dihydroindol-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;1,3-dihydroisoindol-2-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,5-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,6-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;[3-(2,2-dimethylpropyl)phenyl]-(4-methylpiperazin-1-yl)methanone;[3-(2,2-dimethylpropyl)phenyl]-piperazin-1-ylmethanone is CC(C)(C)Cc1cccc(C(=O)N2CCCc3cnccc32)c1.CC(C)(C)Cc1cccc(C(=O)N2CCCc3ncccc32)c1.CC(C)(C)Cc1cccc(C(=O)N2CCNCC2)c1.CC(C)(C)Cc1cccc(C(=O)N2CCOc3ccccc32)c1.CC(C)(C)Cc1cccc(C(=O)N2CCc3ccccc32)c1.CC(C)(C)Cc1cccc(C(=O)N2Cc3ccccc3C2)c1.CN1CCN(C(=O)c2cccc(CC(C)(C)C)c2)CC1.
What is the InChIKey of 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;2,3-dihydroindol-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;1,3-dihydroisoindol-2-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,5-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,6-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;[3-(2,2-dimethylpropyl)phenyl]-(4-methylpiperazin-1-yl)methanone;[3-(2,2-dimethylpropyl)phenyl]-piperazin-1-ylmethanone?
The InChIKey is VUGVMDVODKPELG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H24N2O.C20H23NO2.2C20H23NO.C17H26N2O.C16H24N2O/c1-20(2,3)14-15-7-4-8-16(13-15)19(23)22-12-6-9-17-18(22)10-5-11-21-17;1-20(2,3)13-15-6-4-7-16(12-15)19(23)22-11-5-8-17-14-21-10-9-18(17)22;1-20(2,3)14-15-7-6-8-16(13-15)19(22)21-11-12-23-18-10-5-4-9-17(18)21;1-20(2,3)14-15-7-6-9-17(13-15)19(22)21-12-11-16-8-4-5-10-18(16)21;1-20(2,3)12-15-7-6-10-16(11-15)19(22)21-13-17-8-4-5-9-18(17)14-21;1-17(2,3)13-14-6-5-7-15(12-14)16(20)19-10-8-18(4)9-11-19;1-16(2,3)12-13-5-4-6-14(11-13)15(19)18-9-7-17-8-10-18/h4-5,7-8,10-11,13H,6,9,12,14H2,1-3H3;4,6-7,9-10,12,14H,5,8,11,13H2,1-3H3;4-10,13H,11-12,14H2,1-3H3;4-10,13H,11-12,14H2,1-3H3;4-11H,12-14H2,1-3H3;5-7,12H,8-11,13H2,1-4H3;4-6,11,17H,7-10,12H2,1-3H3.
What are the key properties of 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;2,3-dihydroindol-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;1,3-dihydroisoindol-2-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,5-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,6-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;[3-(2,2-dimethylpropyl)phenyl]-(4-methylpiperazin-1-yl)methanone;[3-(2,2-dimethylpropyl)phenyl]-piperazin-1-ylmethanone?
2,3-dihydro-1,4-benzoxazin-4-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;2,3-dihydroindol-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;1,3-dihydroisoindol-2-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,5-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,6-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;[3-(2,2-dimethylpropyl)phenyl]-(4-methylpiperazin-1-yl)methanone;[3-(2,2-dimethylpropyl)phenyl]-piperazin-1-ylmethanone has a molecular weight of 2047.87 g/mol, XLogP of 26.73, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzoxazin-4-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;2,3-dihydroindol-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;1,3-dihydroisoindol-2-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,5-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;3,4-dihydro-2H-1,6-naphthyridin-1-yl-[3-(2,2-dimethylpropyl)phenyl]methanone;[3-(2,2-dimethylpropyl)phenyl]-(4-methylpiperazin-1-yl)methanone;[3-(2,2-dimethylpropyl)phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 161401327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).