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

C16H24N4O2 — CID 26742643

IUPAC(4aS,9aR)-2-acetyl-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESCC(=O)N1CC[C@H]2CC(=O)N(CCc3cnc[nH]3)CC[C@H]2C1
InChIInChI=1S/C16H24N4O2/c1-12(21)20-6-2-13-8-16(22)19(5-3-14(13)10-20)7-4-15-9-17-11-18-15/h9,11,13-14H,2-8,10H2,1H3,(H,17,18)/t13-,14-/m0/s1
InChIKeySISGJGGOWMSJAP-KBPBESRZSA-N
MW304.39 g/mol
LogP1.06
Rot. Bonds3

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

(4aS,9aR)-2-acetyl-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (PubChem CID 26742643) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is (4aS,9aR)-2-acetyl-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.

Molecular Properties

Compound Name(4aS,9aR)-2-acetyl-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
PubChem CID26742643
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name(4aS,9aR)-2-acetyl-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESCC(=O)N1CC[C@H]2CC(=O)N(CCc3cnc[nH]3)CC[C@H]2C1
InChIInChI=1S/C16H24N4O2/c1-12(21)20-6-2-13-8-16(22)19(5-3-14(13)10-20)7-4-15-9-17-11-18-15/h9,11,13-14H,2-8,10H2,1H3,(H,17,18)/t13-,14-/m0/s1
InChIKeySISGJGGOWMSJAP-KBPBESRZSA-N
XLogP1.06
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,9aR)-2-acetyl-7-[2-(1H-imidazol-5-yl)ethyl]-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-acetyl-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The IUPAC name of (4aS,9aR)-2-acetyl-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (CID 26742643) is (4aS,9aR)-2-acetyl-7-[2-(1H-imidazol-5-yl)ethyl]-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-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The canonical SMILES for (4aS,9aR)-2-acetyl-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is CC(=O)N1CC[C@H]2CC(=O)N(CCc3cnc[nH]3)CC[C@H]2C1.
What is the InChIKey of (4aS,9aR)-2-acetyl-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The InChIKey is SISGJGGOWMSJAP-KBPBESRZSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-12(21)20-6-2-13-8-16(22)19(5-3-14(13)10-20)7-4-15-9-17-11-18-15/h9,11,13-14H,2-8,10H2,1H3,(H,17,18)/t13-,14-/m0/s1.
What are the key properties of (4aS,9aR)-2-acetyl-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
(4aS,9aR)-2-acetyl-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one has a molecular weight of 304.39 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-2-acetyl-7-[2-(1H-imidazol-5-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is sourced from PubChem (CID 26742643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).