1-[(5aS,9aR)-1-(1,3-oxazole-5-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone

C15H21N3O3 — CID 110124498

IUPAC1-[(5aS,9aR)-1-(1,3-oxazole-5-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone
SMILESCC(=O)N1CC[C@@H]2[C@@H](CCCCN2C(=O)c2cnco2)C1
InChIInChI=1S/C15H21N3O3/c1-11(19)17-7-5-13-12(9-17)4-2-3-6-18(13)15(20)14-8-16-10-21-14/h8,10,12-13H,2-7,9H2,1H3/t12-,13+/m0/s1
InChIKeyDDIJCQIJWQCXQB-QWHCGFSZSA-N
MW291.35 g/mol
LogP1.54
Rot. Bonds1

About 1-[(5aS,9aR)-1-(1,3-oxazole-5-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone

1-[(5aS,9aR)-1-(1,3-oxazole-5-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone (PubChem CID 110124498) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[(5aS,9aR)-1-(1,3-oxazole-5-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone.

Molecular Properties

Compound Name1-[(5aS,9aR)-1-(1,3-oxazole-5-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone
PubChem CID110124498
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[(5aS,9aR)-1-(1,3-oxazole-5-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone
SMILESCC(=O)N1CC[C@@H]2[C@@H](CCCCN2C(=O)c2cnco2)C1
InChIInChI=1S/C15H21N3O3/c1-11(19)17-7-5-13-12(9-17)4-2-3-6-18(13)15(20)14-8-16-10-21-14/h8,10,12-13H,2-7,9H2,1H3/t12-,13+/m0/s1
InChIKeyDDIJCQIJWQCXQB-QWHCGFSZSA-N
XLogP1.54
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(5aS,9aR)-1-(1,3-oxazole-5-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone with MolForge

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Related Compounds

1-(1,3-oxazole-5-carbonyl)piperidine-2-carboxylic acid
CID 110835478
1-[(5aS,9aR)-1-(6-methylpyridine-2-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone
CID 110124495
(E)-1-[(5aS,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-3-phenylprop-2-en-1-one
CID 110124447
1-[(5aR,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 171147165
1,3-oxazol-5-yl-[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]methanone
CID 91796110
5-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 124574551
5-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]furan-2-carboxylic acid
CID 124574550
1-[(4aR,8aS)-6-acetyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-4-phenylbutan-1-one
CID 56856589
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)ethanone
CID 73102563
(3R)-1-(1,3-oxazole-5-carbonyl)-N-[4-[4-[[(3S)-1-(1,3-oxazole-5-carbonyl)pyrrolidine-3-carbonyl]amino]phenyl]phenyl]pyrrolidine-3-carboxamide
CID 51036865
N-[[6-[1-(1,3-oxazole-5-carbonyl)pyrrolidin-2-yl]pyrazin-2-yl]methyl]acetamide
CID 110112276

Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,9aR)-1-(1,3-oxazole-5-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone?
The IUPAC name of 1-[(5aS,9aR)-1-(1,3-oxazole-5-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone (CID 110124498) is 1-[(5aS,9aR)-1-(1,3-oxazole-5-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone.
What is the SMILES notation for 1-[(5aS,9aR)-1-(1,3-oxazole-5-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone?
The canonical SMILES for 1-[(5aS,9aR)-1-(1,3-oxazole-5-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone is CC(=O)N1CC[C@@H]2[C@@H](CCCCN2C(=O)c2cnco2)C1.
What is the InChIKey of 1-[(5aS,9aR)-1-(1,3-oxazole-5-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone?
The InChIKey is DDIJCQIJWQCXQB-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11(19)17-7-5-13-12(9-17)4-2-3-6-18(13)15(20)14-8-16-10-21-14/h8,10,12-13H,2-7,9H2,1H3/t12-,13+/m0/s1.
What are the key properties of 1-[(5aS,9aR)-1-(1,3-oxazole-5-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone?
1-[(5aS,9aR)-1-(1,3-oxazole-5-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone has a molecular weight of 291.35 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,9aR)-1-(1,3-oxazole-5-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone is sourced from PubChem (CID 110124498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).