(4aS,9aR)-2-(2,2-dimethylpropanoyl)-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one

C17H30N2O2 — CID 26742754

IUPAC(4aS,9aR)-2-(2,2-dimethylpropanoyl)-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESCC(C)N1CC[C@H]2CN(C(=O)C(C)(C)C)CC[C@H]2CC1=O
InChIInChI=1S/C17H30N2O2/c1-12(2)19-9-7-14-11-18(16(21)17(3,4)5)8-6-13(14)10-15(19)20/h12-14H,6-11H2,1-5H3/t13-,14-/m0/s1
InChIKeyMVCYAZXYXASMCC-KBPBESRZSA-N
MW294.44 g/mol
LogP2.53
Rot. Bonds1

About (4aS,9aR)-2-(2,2-dimethylpropanoyl)-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one

(4aS,9aR)-2-(2,2-dimethylpropanoyl)-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (PubChem CID 26742754) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is (4aS,9aR)-2-(2,2-dimethylpropanoyl)-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.

Molecular Properties

Compound Name(4aS,9aR)-2-(2,2-dimethylpropanoyl)-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
PubChem CID26742754
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name(4aS,9aR)-2-(2,2-dimethylpropanoyl)-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESCC(C)N1CC[C@H]2CN(C(=O)C(C)(C)C)CC[C@H]2CC1=O
InChIInChI=1S/C17H30N2O2/c1-12(2)19-9-7-14-11-18(16(21)17(3,4)5)8-6-13(14)10-15(19)20/h12-14H,6-11H2,1-5H3/t13-,14-/m0/s1
InChIKeyMVCYAZXYXASMCC-KBPBESRZSA-N
XLogP2.53
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,9aR)-2-(2,2-dimethylpropanoyl)-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-2-(2,2-dimethylpropanoyl)-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The IUPAC name of (4aS,9aR)-2-(2,2-dimethylpropanoyl)-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (CID 26742754) is (4aS,9aR)-2-(2,2-dimethylpropanoyl)-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.
What is the SMILES notation for (4aS,9aR)-2-(2,2-dimethylpropanoyl)-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The canonical SMILES for (4aS,9aR)-2-(2,2-dimethylpropanoyl)-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is CC(C)N1CC[C@H]2CN(C(=O)C(C)(C)C)CC[C@H]2CC1=O.
What is the InChIKey of (4aS,9aR)-2-(2,2-dimethylpropanoyl)-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The InChIKey is MVCYAZXYXASMCC-KBPBESRZSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-12(2)19-9-7-14-11-18(16(21)17(3,4)5)8-6-13(14)10-15(19)20/h12-14H,6-11H2,1-5H3/t13-,14-/m0/s1.
What are the key properties of (4aS,9aR)-2-(2,2-dimethylpropanoyl)-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
(4aS,9aR)-2-(2,2-dimethylpropanoyl)-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one has a molecular weight of 294.44 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-2-(2,2-dimethylpropanoyl)-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is sourced from PubChem (CID 26742754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).