1-[(4R,4aR,9aR)-1-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-3-(tetrazol-1-yl)propan-1-one

C21H28N6O2 — CID 92549451

IUPAC1-[(4R,4aR,9aR)-1-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESCC(=O)N1CC[C@H](c2ccccc2)[C@@H]2[C@H]1CCCCN2C(=O)CCn1cnnn1
InChIInChI=1S/C21H28N6O2/c1-16(28)26-14-10-18(17-7-3-2-4-8-17)21-19(26)9-5-6-12-27(21)20(29)11-13-25-15-22-23-24-25/h2-4,7-8,15,18-19,21H,5-6,9-14H2,1H3/t18-,19-,21-/m1/s1
InChIKeyAFTSYSOKZGHWBL-SFHLNBCPSA-N
MW396.50 g/mol
LogP1.85
Rot. Bonds4

About 1-[(4R,4aR,9aR)-1-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-3-(tetrazol-1-yl)propan-1-one

1-[(4R,4aR,9aR)-1-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-3-(tetrazol-1-yl)propan-1-one (PubChem CID 92549451) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 1-[(4R,4aR,9aR)-1-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-3-(tetrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4R,4aR,9aR)-1-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-3-(tetrazol-1-yl)propan-1-one
PubChem CID92549451
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name1-[(4R,4aR,9aR)-1-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-3-(tetrazol-1-yl)propan-1-one
SMILESCC(=O)N1CC[C@H](c2ccccc2)[C@@H]2[C@H]1CCCCN2C(=O)CCn1cnnn1
InChIInChI=1S/C21H28N6O2/c1-16(28)26-14-10-18(17-7-3-2-4-8-17)21-19(26)9-5-6-12-27(21)20(29)11-13-25-15-22-23-24-25/h2-4,7-8,15,18-19,21H,5-6,9-14H2,1H3/t18-,19-,21-/m1/s1
InChIKeyAFTSYSOKZGHWBL-SFHLNBCPSA-N
XLogP1.85
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4R,4aR,9aR)-1-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-3-(tetrazol-1-yl)propan-1-one with MolForge

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Related Compounds

1-[(4R,4aR,9aR)-5-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]butan-1-one
CID 92586631
1-[(3R,3aS,9aR)-1-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-pyrazol-1-ylpropan-1-one
CID 92550027
1-[(3R,3aS,9aR)-4-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 92549296
1-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]butan-1-one
CID 92586541
N-[2-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-2-oxoethyl]acetamide
CID 110245846
1-[(4R,4aR,9aR)-1-(2-fluorobenzoyl)-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone
CID 92549341
1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(tetrazol-1-yl)propan-1-one
CID 72859835
1-[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]butan-1-one
CID 92586720
1-[2-(1-propan-2-ylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 128962564
1-[3-oxo-3-(2-phenylpiperidin-1-yl)propyl]pyrazole-3-carboxylic acid
CID 19470858
1-[(3R,3aS,9aR)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone
CID 92583643
1-[(3R,3aS,8aS)-3-phenyl-1-propan-2-ylsulfonyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone
CID 110138000

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,4aR,9aR)-1-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-3-(tetrazol-1-yl)propan-1-one?
The IUPAC name of 1-[(4R,4aR,9aR)-1-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-3-(tetrazol-1-yl)propan-1-one (CID 92549451) is 1-[(4R,4aR,9aR)-1-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-3-(tetrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(4R,4aR,9aR)-1-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-3-(tetrazol-1-yl)propan-1-one?
The canonical SMILES for 1-[(4R,4aR,9aR)-1-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-3-(tetrazol-1-yl)propan-1-one is CC(=O)N1CC[C@H](c2ccccc2)[C@@H]2[C@H]1CCCCN2C(=O)CCn1cnnn1.
What is the InChIKey of 1-[(4R,4aR,9aR)-1-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-3-(tetrazol-1-yl)propan-1-one?
The InChIKey is AFTSYSOKZGHWBL-SFHLNBCPSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-16(28)26-14-10-18(17-7-3-2-4-8-17)21-19(26)9-5-6-12-27(21)20(29)11-13-25-15-22-23-24-25/h2-4,7-8,15,18-19,21H,5-6,9-14H2,1H3/t18-,19-,21-/m1/s1.
What are the key properties of 1-[(4R,4aR,9aR)-1-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-3-(tetrazol-1-yl)propan-1-one?
1-[(4R,4aR,9aR)-1-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-3-(tetrazol-1-yl)propan-1-one has a molecular weight of 396.50 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,4aR,9aR)-1-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-3-(tetrazol-1-yl)propan-1-one is sourced from PubChem (CID 92549451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).