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

C19H34N2O2 — CID 155994689

IUPAC1-[(4aR,9aR)-1-[(1-hydroxycycloheptyl)methyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone
SMILESCC(=O)N1CCCC[C@@H]2[C@H]1CCCN2CC1(O)CCCCCC1
InChIInChI=1S/C19H34N2O2/c1-16(22)21-14-7-4-9-17-18(21)10-8-13-20(17)15-19(23)11-5-2-3-6-12-19/h17-18,23H,2-15H2,1H3/t17-,18-/m1/s1
InChIKeyGFYZYPKKFWLWQP-QZTJIDSGSA-N
MW322.49 g/mol
LogP2.94
Rot. Bonds2

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

1-[(4aR,9aR)-1-[(1-hydroxycycloheptyl)methyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone (PubChem CID 155994689) has the molecular formula C19H34N2O2 and a molecular weight of 322.49 g/mol. Its IUPAC name is 1-[(4aR,9aR)-1-[(1-hydroxycycloheptyl)methyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,9aR)-1-[(1-hydroxycycloheptyl)methyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone
PubChem CID155994689
Molecular FormulaC19H34N2O2
Molecular Weight322.49 g/mol
Exact Mass322.26
IUPAC Name1-[(4aR,9aR)-1-[(1-hydroxycycloheptyl)methyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone
SMILESCC(=O)N1CCCC[C@@H]2[C@H]1CCCN2CC1(O)CCCCCC1
InChIInChI=1S/C19H34N2O2/c1-16(22)21-14-7-4-9-17-18(21)10-8-13-20(17)15-19(23)11-5-2-3-6-12-19/h17-18,23H,2-15H2,1H3/t17-,18-/m1/s1
InChIKeyGFYZYPKKFWLWQP-QZTJIDSGSA-N
XLogP2.94
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[(2S)-2-[(2S)-1-[(1-hydroxycyclohexyl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95305573
1-[1-[(1-hydroxycyclohexyl)methyl]piperidin-2-yl]propan-2-one
CID 79536181
1-[1-[(1-hydroxycyclohexyl)methyl]azepan-2-yl]propan-2-one
CID 79559850
1-[(8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone
CID 68573047
2-[(2R)-2-[(2S)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-1-morpholin-4-ylethanone
CID 95612816
2-[(2S)-1-acetylpiperidin-2-yl]-1-[(2R)-2-[(2R)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 129426701
1-(2-cyclobutylpyrrolidin-1-yl)-2-(1-hydroxycyclohexyl)ethanone
CID 111537997
1-[(2S)-2-[(2R)-1-(3-methylsulfonylpropyl)pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95342506
1-[(2-methylazetidin-1-yl)methyl]cycloheptan-1-ol
CID 104550058
2-[(2R)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-N-[(1R)-1-cyclopropylethyl]acetamide
CID 129426759
2-[(2S)-2-[(2R)-1-acetylpyrrolidin-2-yl]pyrrolidin-1-yl]-N-[(1R)-1-cyclopropylethyl]acetamide
CID 129426760
1-[[2-[2-(methylamino)ethyl]piperidin-1-yl]methyl]cyclohexan-1-ol
CID 65213774

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,9aR)-1-[(1-hydroxycycloheptyl)methyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone?
The IUPAC name of 1-[(4aR,9aR)-1-[(1-hydroxycycloheptyl)methyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone (CID 155994689) is 1-[(4aR,9aR)-1-[(1-hydroxycycloheptyl)methyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone.
What is the SMILES notation for 1-[(4aR,9aR)-1-[(1-hydroxycycloheptyl)methyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone?
The canonical SMILES for 1-[(4aR,9aR)-1-[(1-hydroxycycloheptyl)methyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone is CC(=O)N1CCCC[C@@H]2[C@H]1CCCN2CC1(O)CCCCCC1.
What is the InChIKey of 1-[(4aR,9aR)-1-[(1-hydroxycycloheptyl)methyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone?
The InChIKey is GFYZYPKKFWLWQP-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H34N2O2/c1-16(22)21-14-7-4-9-17-18(21)10-8-13-20(17)15-19(23)11-5-2-3-6-12-19/h17-18,23H,2-15H2,1H3/t17-,18-/m1/s1.
What are the key properties of 1-[(4aR,9aR)-1-[(1-hydroxycycloheptyl)methyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone?
1-[(4aR,9aR)-1-[(1-hydroxycycloheptyl)methyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone has a molecular weight of 322.49 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,9aR)-1-[(1-hydroxycycloheptyl)methyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone is sourced from PubChem (CID 155994689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).