3-methyl-15-(3-phenylpropyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one

C28H32N2O2 — CID 110064521

IUPAC3-methyl-15-(3-phenylpropyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one
SMILESCN1Cc2cccc(c2)CN(CCCc2ccccc2)CCCOc2ccccc2C1=O
InChIInChI=1S/C28H32N2O2/c1-29-21-24-12-7-13-25(20-24)22-30(17-8-14-23-10-3-2-4-11-23)18-9-19-32-27-16-6-5-15-26(27)28(29)31/h2-7,10-13,15-16,20H,8-9,14,17-19,21-22H2,1H3
InChIKeySXXOVDKVSCCBLR-UHFFFAOYSA-N
MW428.58 g/mol
LogP5.18
Rot. Bonds4

About 3-methyl-15-(3-phenylpropyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one

3-methyl-15-(3-phenylpropyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one (PubChem CID 110064521) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 3-methyl-15-(3-phenylpropyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one.

Molecular Properties

Compound Name3-methyl-15-(3-phenylpropyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one
PubChem CID110064521
Molecular FormulaC28H32N2O2
Molecular Weight428.58 g/mol
Exact Mass428.25
IUPAC Name3-methyl-15-(3-phenylpropyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one
SMILESCN1Cc2cccc(c2)CN(CCCc2ccccc2)CCCOc2ccccc2C1=O
InChIInChI=1S/C28H32N2O2/c1-29-21-24-12-7-13-25(20-24)22-30(17-8-14-23-10-3-2-4-11-23)18-9-19-32-27-16-6-5-15-26(27)28(29)31/h2-7,10-13,15-16,20H,8-9,14,17-19,21-22H2,1H3
InChIKeySXXOVDKVSCCBLR-UHFFFAOYSA-N
XLogP5.18
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-15-(1-methylpiperidin-4-yl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one
CID 110064519
15-(3-cyclobutylpropanoyl)-3-methyl-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one
CID 110064325
3-methyl-15-(2-methyl-5-phenyl-1,3-thiazole-4-carbonyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one
CID 133067066
15-(2,4-dimethylpyrimidine-5-carbonyl)-3-methyl-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one
CID 110064323
1-(4-phenylbutyl)piperidin-3-one
CID 114333663
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3-phenylpropyl)piperazine
CID 118724005
1-(3-phenylpropyl)azepan-3-imine
CID 57199105
7-methyl-4-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 20706253
(19S,24S)-19-benzyl-9-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,21,26-tetraoxo-2,17-dioxa-6,9,20,25-tetrazatricyclo[25.4.0.011,16]hentriaconta-1(31),11,13,15,27,29-hexaene-24-carboxamide
CID 133077218
N-methyl-3-(3-oxo-1H-isoindol-2-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]propanamide
CID 45238946
8-(3-methoxyphenyl)-4-methyl-2-(3-phenylpropyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
CID 162799905
1-(11-phenylundecyl)piperidine;hydrochloride
CID 173446957

Frequently Asked Questions

What is the IUPAC name of 3-methyl-15-(3-phenylpropyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one?
The IUPAC name of 3-methyl-15-(3-phenylpropyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one (CID 110064521) is 3-methyl-15-(3-phenylpropyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one.
What is the SMILES notation for 3-methyl-15-(3-phenylpropyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one?
The canonical SMILES for 3-methyl-15-(3-phenylpropyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one is CN1Cc2cccc(c2)CN(CCCc2ccccc2)CCCOc2ccccc2C1=O.
What is the InChIKey of 3-methyl-15-(3-phenylpropyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one?
The InChIKey is SXXOVDKVSCCBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O2/c1-29-21-24-12-7-13-25(20-24)22-30(17-8-14-23-10-3-2-4-11-23)18-9-19-32-27-16-6-5-15-26(27)28(29)31/h2-7,10-13,15-16,20H,8-9,14,17-19,21-22H2,1H3.
What are the key properties of 3-methyl-15-(3-phenylpropyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one?
3-methyl-15-(3-phenylpropyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one has a molecular weight of 428.58 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-15-(3-phenylpropyl)-11-oxa-3,15-diazatricyclo[15.3.1.05,10]henicosa-1(21),5,7,9,17,19-hexaen-4-one is sourced from PubChem (CID 110064521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).