(4aS,9aS)-1,9a-dimethyl-5-(3-pyridin-3-ylpropanoyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one

C19H27N3O2 — CID 110126130

IUPAC(4aS,9aS)-1,9a-dimethyl-5-(3-pyridin-3-ylpropanoyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one
SMILESCN1C(=O)CC[C@@H]2N(C(=O)CCc3cccnc3)CCCC[C@@]21C
InChIInChI=1S/C19H27N3O2/c1-19-11-3-4-13-22(16(19)8-10-17(23)21(19)2)18(24)9-7-15-6-5-12-20-14-15/h5-6,12,14,16H,3-4,7-11,13H2,1-2H3/t16-,19-/m0/s1
InChIKeyUSXHPGXWTSPJNX-LPHOPBHVSA-N
MW329.44 g/mol
LogP2.41
Rot. Bonds3

About (4aS,9aS)-1,9a-dimethyl-5-(3-pyridin-3-ylpropanoyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one

(4aS,9aS)-1,9a-dimethyl-5-(3-pyridin-3-ylpropanoyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one (PubChem CID 110126130) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (4aS,9aS)-1,9a-dimethyl-5-(3-pyridin-3-ylpropanoyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one.

Molecular Properties

Compound Name(4aS,9aS)-1,9a-dimethyl-5-(3-pyridin-3-ylpropanoyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one
PubChem CID110126130
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name(4aS,9aS)-1,9a-dimethyl-5-(3-pyridin-3-ylpropanoyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one
SMILESCN1C(=O)CC[C@@H]2N(C(=O)CCc3cccnc3)CCCC[C@@]21C
InChIInChI=1S/C19H27N3O2/c1-19-11-3-4-13-22(16(19)8-10-17(23)21(19)2)18(24)9-7-15-6-5-12-20-14-15/h5-6,12,14,16H,3-4,7-11,13H2,1-2H3/t16-,19-/m0/s1
InChIKeyUSXHPGXWTSPJNX-LPHOPBHVSA-N
XLogP2.41
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,9aS)-1,9a-dimethyl-5-(3-pyridin-3-ylpropanoyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aS)-1,9a-dimethyl-5-(3-pyridin-3-ylpropanoyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one?
The IUPAC name of (4aS,9aS)-1,9a-dimethyl-5-(3-pyridin-3-ylpropanoyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one (CID 110126130) is (4aS,9aS)-1,9a-dimethyl-5-(3-pyridin-3-ylpropanoyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one.
What is the SMILES notation for (4aS,9aS)-1,9a-dimethyl-5-(3-pyridin-3-ylpropanoyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one?
The canonical SMILES for (4aS,9aS)-1,9a-dimethyl-5-(3-pyridin-3-ylpropanoyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one is CN1C(=O)CC[C@@H]2N(C(=O)CCc3cccnc3)CCCC[C@@]21C.
What is the InChIKey of (4aS,9aS)-1,9a-dimethyl-5-(3-pyridin-3-ylpropanoyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one?
The InChIKey is USXHPGXWTSPJNX-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-19-11-3-4-13-22(16(19)8-10-17(23)21(19)2)18(24)9-7-15-6-5-12-20-14-15/h5-6,12,14,16H,3-4,7-11,13H2,1-2H3/t16-,19-/m0/s1.
What are the key properties of (4aS,9aS)-1,9a-dimethyl-5-(3-pyridin-3-ylpropanoyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one?
(4aS,9aS)-1,9a-dimethyl-5-(3-pyridin-3-ylpropanoyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one has a molecular weight of 329.44 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aS)-1,9a-dimethyl-5-(3-pyridin-3-ylpropanoyl)-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one is sourced from PubChem (CID 110126130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).