(4aS,9aR)-7-(2-amino-2-oxoethyl)-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide

C14H24N4O3 — CID 26742743

IUPAC(4aS,9aR)-7-(2-amino-2-oxoethyl)-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
SMILESCCNC(=O)N1CC[C@H]2CC(=O)N(CC(N)=O)CC[C@H]2C1
InChIInChI=1S/C14H24N4O3/c1-2-16-14(21)18-6-3-10-7-13(20)17(9-12(15)19)5-4-11(10)8-18/h10-11H,2-9H2,1H3,(H2,15,19)(H,16,21)/t10-,11-/m0/s1
InChIKeyMQEXTNWNSRMRBC-QWRGUYRKSA-N
MW296.37 g/mol
LogP-0.24
Rot. Bonds3

About (4aS,9aR)-7-(2-amino-2-oxoethyl)-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide

(4aS,9aR)-7-(2-amino-2-oxoethyl)-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide (PubChem CID 26742743) has the molecular formula C14H24N4O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is (4aS,9aR)-7-(2-amino-2-oxoethyl)-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide.

Molecular Properties

Compound Name(4aS,9aR)-7-(2-amino-2-oxoethyl)-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
PubChem CID26742743
Molecular FormulaC14H24N4O3
Molecular Weight296.37 g/mol
Exact Mass296.18
IUPAC Name(4aS,9aR)-7-(2-amino-2-oxoethyl)-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide
SMILESCCNC(=O)N1CC[C@H]2CC(=O)N(CC(N)=O)CC[C@H]2C1
InChIInChI=1S/C14H24N4O3/c1-2-16-14(21)18-6-3-10-7-13(20)17(9-12(15)19)5-4-11(10)8-18/h10-11H,2-9H2,1H3,(H2,15,19)(H,16,21)/t10-,11-/m0/s1
InChIKeyMQEXTNWNSRMRBC-QWRGUYRKSA-N
XLogP-0.24
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-7-(2-amino-2-oxoethyl)-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
The IUPAC name of (4aS,9aR)-7-(2-amino-2-oxoethyl)-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide (CID 26742743) is (4aS,9aR)-7-(2-amino-2-oxoethyl)-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide.
What is the SMILES notation for (4aS,9aR)-7-(2-amino-2-oxoethyl)-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
The canonical SMILES for (4aS,9aR)-7-(2-amino-2-oxoethyl)-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide is CCNC(=O)N1CC[C@H]2CC(=O)N(CC(N)=O)CC[C@H]2C1.
What is the InChIKey of (4aS,9aR)-7-(2-amino-2-oxoethyl)-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
The InChIKey is MQEXTNWNSRMRBC-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H24N4O3/c1-2-16-14(21)18-6-3-10-7-13(20)17(9-12(15)19)5-4-11(10)8-18/h10-11H,2-9H2,1H3,(H2,15,19)(H,16,21)/t10-,11-/m0/s1.
What are the key properties of (4aS,9aR)-7-(2-amino-2-oxoethyl)-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide?
(4aS,9aR)-7-(2-amino-2-oxoethyl)-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide has a molecular weight of 296.37 g/mol, XLogP of -0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-7-(2-amino-2-oxoethyl)-N-ethyl-6-oxo-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepine-2-carboxamide is sourced from PubChem (CID 26742743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).