1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[5-chloro-2-(methylamino)phenyl]methanone

C16H22ClN3O — CID 63154830

IUPAC1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[5-chloro-2-(methylamino)phenyl]methanone
SMILESCNc1ccc(Cl)cc1C(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C16H22ClN3O/c1-18-15-6-5-12(17)10-14(15)16(21)20-9-3-8-19-7-2-4-13(19)11-20/h5-6,10,13,18H,2-4,7-9,11H2,1H3
InChIKeyBYHFNCHCJRXNQS-UHFFFAOYSA-N
MW307.82 g/mol
LogP2.69
Rot. Bonds2

About 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[5-chloro-2-(methylamino)phenyl]methanone

1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[5-chloro-2-(methylamino)phenyl]methanone (PubChem CID 63154830) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[5-chloro-2-(methylamino)phenyl]methanone.

Molecular Properties

Compound Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[5-chloro-2-(methylamino)phenyl]methanone
PubChem CID63154830
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[5-chloro-2-(methylamino)phenyl]methanone
SMILESCNc1ccc(Cl)cc1C(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C16H22ClN3O/c1-18-15-6-5-12(17)10-14(15)16(21)20-9-3-8-19-7-2-4-13(19)11-20/h5-6,10,13,18H,2-4,7-9,11H2,1H3
InChIKeyBYHFNCHCJRXNQS-UHFFFAOYSA-N
XLogP2.69
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[5-chloro-2-(methylamino)phenyl]methanone with MolForge

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Related Compounds

[5-chloro-2-(methylamino)phenyl]-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79165874
azocan-1-yl-[5-chloro-2-(methylamino)phenyl]methanone
CID 62173337
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 35288880
[5-chloro-2-(methylamino)phenyl]-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 134700123
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-chloro-3-pyridinyl)methanone
CID 81226844
[5-chloro-2-(methylamino)phenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 104960487
[5-chloro-2-(methylamino)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 62172046
[4-(methylamino)-3-pyridinyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 81241615
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(3,5-dichloro-1H-indol-2-yl)methanone
CID 49222808
4-[5-chloro-2-(methylamino)benzoyl]morpholine-2-carbonitrile
CID 79676191
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
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[2-(methylamino)-3-pyridinyl]methanone
CID 79945624

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[5-chloro-2-(methylamino)phenyl]methanone?
The IUPAC name of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[5-chloro-2-(methylamino)phenyl]methanone (CID 63154830) is 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[5-chloro-2-(methylamino)phenyl]methanone.
What is the SMILES notation for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[5-chloro-2-(methylamino)phenyl]methanone?
The canonical SMILES for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[5-chloro-2-(methylamino)phenyl]methanone is CNc1ccc(Cl)cc1C(=O)N1CCCN2CCCC2C1.
What is the InChIKey of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[5-chloro-2-(methylamino)phenyl]methanone?
The InChIKey is BYHFNCHCJRXNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-18-15-6-5-12(17)10-14(15)16(21)20-9-3-8-19-7-2-4-13(19)11-20/h5-6,10,13,18H,2-4,7-9,11H2,1H3.
What are the key properties of 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[5-chloro-2-(methylamino)phenyl]methanone?
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[5-chloro-2-(methylamino)phenyl]methanone has a molecular weight of 307.82 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-[5-chloro-2-(methylamino)phenyl]methanone is sourced from PubChem (CID 63154830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).