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

C14H22N2O2 — CID 26742724

IUPAC(4aS,9aR)-2-acetyl-7-cyclopropyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESCC(=O)N1CC[C@H]2CC(=O)N(C3CC3)CC[C@H]2C1
InChIInChI=1S/C14H22N2O2/c1-10(17)15-6-4-11-8-14(18)16(13-2-3-13)7-5-12(11)9-15/h11-13H,2-9H2,1H3/t11-,12-/m0/s1
InChIKeyLWCRBMYHBIIFPU-RYUDHWBXSA-N
MW250.34 g/mol
LogP1.26
Rot. Bonds1

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

(4aS,9aR)-2-acetyl-7-cyclopropyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (PubChem CID 26742724) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4aS,9aR)-2-acetyl-7-cyclopropyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.

Molecular Properties

Compound Name(4aS,9aR)-2-acetyl-7-cyclopropyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
PubChem CID26742724
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name(4aS,9aR)-2-acetyl-7-cyclopropyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESCC(=O)N1CC[C@H]2CC(=O)N(C3CC3)CC[C@H]2C1
InChIInChI=1S/C14H22N2O2/c1-10(17)15-6-4-11-8-14(18)16(13-2-3-13)7-5-12(11)9-15/h11-13H,2-9H2,1H3/t11-,12-/m0/s1
InChIKeyLWCRBMYHBIIFPU-RYUDHWBXSA-N
XLogP1.26
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-2-acetyl-7-cyclopropyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The IUPAC name of (4aS,9aR)-2-acetyl-7-cyclopropyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (CID 26742724) is (4aS,9aR)-2-acetyl-7-cyclopropyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.
What is the SMILES notation for (4aS,9aR)-2-acetyl-7-cyclopropyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The canonical SMILES for (4aS,9aR)-2-acetyl-7-cyclopropyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is CC(=O)N1CC[C@H]2CC(=O)N(C3CC3)CC[C@H]2C1.
What is the InChIKey of (4aS,9aR)-2-acetyl-7-cyclopropyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The InChIKey is LWCRBMYHBIIFPU-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-10(17)15-6-4-11-8-14(18)16(13-2-3-13)7-5-12(11)9-15/h11-13H,2-9H2,1H3/t11-,12-/m0/s1.
What are the key properties of (4aS,9aR)-2-acetyl-7-cyclopropyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
(4aS,9aR)-2-acetyl-7-cyclopropyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one has a molecular weight of 250.34 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-2-acetyl-7-cyclopropyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is sourced from PubChem (CID 26742724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).