(2-amino-6-chlorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone

C15H20ClN3O — CID 63658829

IUPAC(2-amino-6-chlorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
SMILESNc1cccc(Cl)c1C(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C15H20ClN3O/c16-12-5-1-6-13(17)14(12)15(20)19-9-3-8-18-7-2-4-11(18)10-19/h1,5-6,11H,2-4,7-10,17H2
InChIKeyOHHSYBBRGCMEJN-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.23
Rot. Bonds1

About (2-amino-6-chlorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone

(2-amino-6-chlorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone (PubChem CID 63658829) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is (2-amino-6-chlorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone.

Molecular Properties

Compound Name(2-amino-6-chlorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
PubChem CID63658829
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name(2-amino-6-chlorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
SMILESNc1cccc(Cl)c1C(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C15H20ClN3O/c16-12-5-1-6-13(17)14(12)15(20)19-9-3-8-18-7-2-4-11(18)10-19/h1,5-6,11H,2-4,7-10,17H2
InChIKeyOHHSYBBRGCMEJN-UHFFFAOYSA-N
XLogP2.23
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(3-amino-2,6-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 79759271
(2-amino-6-chlorophenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 63658805
[(3S)-3-aminopiperidin-1-yl]-(2,6-dichlorophenyl)methanone;hydrochloride
CID 176515188
1-(2-amino-6-chlorobenzoyl)piperidine-4-carboxamide
CID 63660702
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2-fluoro-6-hydroxyphenyl)methanone
CID 104917539
(2-amino-6-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 63660206
(2-amino-6-chlorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504969
(3,6-dichloro-2-pyridinyl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 61051195
1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl-(4-chloro-3-pyridinyl)methanone
CID 81226844
(2-amino-6-chlorophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 63658810
(2-chloro-6-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 17217403
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine-2-carbonyl)benzenecarbothioamide
CID 63151506

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-chlorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The IUPAC name of (2-amino-6-chlorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone (CID 63658829) is (2-amino-6-chlorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone.
What is the SMILES notation for (2-amino-6-chlorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The canonical SMILES for (2-amino-6-chlorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone is Nc1cccc(Cl)c1C(=O)N1CCCN2CCCC2C1.
What is the InChIKey of (2-amino-6-chlorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
The InChIKey is OHHSYBBRGCMEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c16-12-5-1-6-13(17)14(12)15(20)19-9-3-8-18-7-2-4-11(18)10-19/h1,5-6,11H,2-4,7-10,17H2.
What are the key properties of (2-amino-6-chlorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone?
(2-amino-6-chlorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone has a molecular weight of 293.80 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-chlorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone is sourced from PubChem (CID 63658829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).