(9aS)-N-(6-chloro-3-pyridinyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide

C14H19ClN4O — CID 118789483

IUPAC(9aS)-N-(6-chloro-3-pyridinyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)nc1)N1CCCN2CCC[C@H]2C1
InChIInChI=1S/C14H19ClN4O/c15-13-5-4-11(9-16-13)17-14(20)19-8-2-7-18-6-1-3-12(18)10-19/h4-5,9,12H,1-3,6-8,10H2,(H,17,20)/t12-/m0/s1
InChIKeyPTNFSEMPNGQCMI-LBPRGKRZSA-N
MW294.79 g/mol
LogP2.44
Rot. Bonds1

About (9aS)-N-(6-chloro-3-pyridinyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide

(9aS)-N-(6-chloro-3-pyridinyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (PubChem CID 118789483) has the molecular formula C14H19ClN4O and a molecular weight of 294.79 g/mol. Its IUPAC name is (9aS)-N-(6-chloro-3-pyridinyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.

Molecular Properties

Compound Name(9aS)-N-(6-chloro-3-pyridinyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
PubChem CID118789483
Molecular FormulaC14H19ClN4O
Molecular Weight294.79 g/mol
Exact Mass294.12
IUPAC Name(9aS)-N-(6-chloro-3-pyridinyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)nc1)N1CCCN2CCC[C@H]2C1
InChIInChI=1S/C14H19ClN4O/c15-13-5-4-11(9-16-13)17-14(20)19-8-2-7-18-6-1-3-12(18)10-19/h4-5,9,12H,1-3,6-8,10H2,(H,17,20)/t12-/m0/s1
InChIKeyPTNFSEMPNGQCMI-LBPRGKRZSA-N
XLogP2.44
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (9aS)-N-(6-chloro-3-pyridinyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide with MolForge

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Related Compounds

N-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 47433118
N-(6-chloro-3-pyridinyl)-3-cyclopropylpyrrolidine-1-carboxamide
CID 146084912
N-pyridin-3-yl-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 47050086
methyl N-[4-[[(3S)-3-pyrrolidin-1-ylpiperidine-1-carbonyl]amino]phenyl]carbamate
CID 99808497
N-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxamide
CID 146075621
N-(3,4-difluorophenyl)-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 146121673
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(2,5-dichloro-4-pyridinyl)methanone
CID 114918468
(3R)-N-[4-(pyridin-4-ylmethyl)phenyl]-3-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 52518441
N-(6-chloro-3-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 10214947
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-chloro-3-pyridinyl)methanone
CID 81226844
N-(6-chloro-3-pyridinyl)-2-cyclopropyl-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxamide
CID 70736483
N-[4-(1-methyl-1,2,4-triazol-3-yl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 126793079

Frequently Asked Questions

What is the IUPAC name of (9aS)-N-(6-chloro-3-pyridinyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The IUPAC name of (9aS)-N-(6-chloro-3-pyridinyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide (CID 118789483) is (9aS)-N-(6-chloro-3-pyridinyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide.
What is the SMILES notation for (9aS)-N-(6-chloro-3-pyridinyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The canonical SMILES for (9aS)-N-(6-chloro-3-pyridinyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is O=C(Nc1ccc(Cl)nc1)N1CCCN2CCC[C@H]2C1.
What is the InChIKey of (9aS)-N-(6-chloro-3-pyridinyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
The InChIKey is PTNFSEMPNGQCMI-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19ClN4O/c15-13-5-4-11(9-16-13)17-14(20)19-8-2-7-18-6-1-3-12(18)10-19/h4-5,9,12H,1-3,6-8,10H2,(H,17,20)/t12-/m0/s1.
What are the key properties of (9aS)-N-(6-chloro-3-pyridinyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide?
(9aS)-N-(6-chloro-3-pyridinyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide has a molecular weight of 294.79 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-N-(6-chloro-3-pyridinyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carboxamide is sourced from PubChem (CID 118789483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).