3-[2-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]ethyl]-1,2-benzoxazole

C25H29N3O — CID 178095503

IUPAC3-[2-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]ethyl]-1,2-benzoxazole
SMILESCN1CCC2(C)c3c(cccc31)[C@@H]1CN(CCc3noc4ccccc34)CC[C@@H]12
InChIInChI=1S/C25H29N3O/c1-25-12-15-27(2)22-8-5-7-17(24(22)25)19-16-28(13-10-20(19)25)14-11-21-18-6-3-4-9-23(18)29-26-21/h3-9,19-20H,10-16H2,1-2H3/t19-,20-,25?/m0/s1
InChIKeyBFTILLLGEZKAES-QGGGIAGFSA-N
MW387.53 g/mol
LogP4.59
Rot. Bonds3

About 3-[2-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]ethyl]-1,2-benzoxazole

3-[2-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]ethyl]-1,2-benzoxazole (PubChem CID 178095503) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is 3-[2-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]ethyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[2-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]ethyl]-1,2-benzoxazole
PubChem CID178095503
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name3-[2-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]ethyl]-1,2-benzoxazole
SMILESCN1CCC2(C)c3c(cccc31)[C@@H]1CN(CCc3noc4ccccc34)CC[C@@H]12
InChIInChI=1S/C25H29N3O/c1-25-12-15-27(2)22-8-5-7-17(24(22)25)19-16-28(13-10-20(19)25)14-11-21-18-6-3-4-9-23(18)29-26-21/h3-9,19-20H,10-16H2,1-2H3/t19-,20-,25?/m0/s1
InChIKeyBFTILLLGEZKAES-QGGGIAGFSA-N
XLogP4.59
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]ethyl]-1,2-benzoxazole with MolForge

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Related Compounds

6-fluoro-3-[3-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propyl]-1,2-benzoxazole
CID 10151426
3-[3-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]propyl]-1,2-benzoxazole
CID 10287924
1-[4-(2,3-Dimethylphenyl)piperazin-1-YL]-2-(5-methyl-1,2-benzoxazol-3-YL)ethan-1-one
CID 16017709
6-Fluoro-3-[3-(4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl)propyl]-1,2-benzoxazole
CID 9931180
3-[1-(2,3-dihydro-1H-inden-1-ylmethyl)piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 9950290
cyclopentyl-[5-fluoro-1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 10289056
3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl 3,4-dihydro-2H-quinoline-1-carboxylate
CID 10765418
3-[3-(1,12-Diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-12-yl)propyl]-6-fluoro-1,2-benzoxazole
CID 11474804
6-Fluoro-3-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-1,2-benzoxazole
CID 13520738
2-[2-[4-(6-Fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]ethyl]2-phenyl-1,3-indandione
CID 15285671
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propan-2-ol
CID 15285674
3-[1-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 15285675

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]ethyl]-1,2-benzoxazole?
The IUPAC name of 3-[2-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]ethyl]-1,2-benzoxazole (CID 178095503) is 3-[2-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]ethyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[2-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]ethyl]-1,2-benzoxazole?
The canonical SMILES for 3-[2-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]ethyl]-1,2-benzoxazole is CN1CCC2(C)c3c(cccc31)[C@@H]1CN(CCc3noc4ccccc34)CC[C@@H]12.
What is the InChIKey of 3-[2-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]ethyl]-1,2-benzoxazole?
The InChIKey is BFTILLLGEZKAES-QGGGIAGFSA-N. The full InChI is InChI=1S/C25H29N3O/c1-25-12-15-27(2)22-8-5-7-17(24(22)25)19-16-28(13-10-20(19)25)14-11-21-18-6-3-4-9-23(18)29-26-21/h3-9,19-20H,10-16H2,1-2H3/t19-,20-,25?/m0/s1.
What are the key properties of 3-[2-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]ethyl]-1,2-benzoxazole?
3-[2-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]ethyl]-1,2-benzoxazole has a molecular weight of 387.53 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(10R,15S)-1,4-dimethyl-4,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-12-yl]ethyl]-1,2-benzoxazole is sourced from PubChem (CID 178095503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).