1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(pyridin-2-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one

C26H25ClN4O2 — CID 58984647

IUPAC1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(pyridin-2-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one
SMILESO=C1CN(C(=O)c2ccc(N3CCCC3)cc2Cl)c2ccccc2CN1Cc1ccccn1
InChIInChI=1S/C26H25ClN4O2/c27-23-15-21(29-13-5-6-14-29)10-11-22(23)26(33)31-18-25(32)30(17-20-8-3-4-12-28-20)16-19-7-1-2-9-24(19)31/h1-4,7-12,15H,5-6,13-14,16-18H2
InChIKeyLXCNROKDBAXDCK-UHFFFAOYSA-N
MW460.97 g/mol
LogP4.52
Rot. Bonds4

About 1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(pyridin-2-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one

1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(pyridin-2-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one (PubChem CID 58984647) has the molecular formula C26H25ClN4O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is 1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(pyridin-2-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one.

Molecular Properties

Compound Name1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(pyridin-2-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one
PubChem CID58984647
Molecular FormulaC26H25ClN4O2
Molecular Weight460.97 g/mol
Exact Mass460.17
IUPAC Name1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(pyridin-2-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one
SMILESO=C1CN(C(=O)c2ccc(N3CCCC3)cc2Cl)c2ccccc2CN1Cc1ccccn1
InChIInChI=1S/C26H25ClN4O2/c27-23-15-21(29-13-5-6-14-29)10-11-22(23)26(33)31-18-25(32)30(17-20-8-3-4-12-28-20)16-19-7-1-2-9-24(19)31/h1-4,7-12,15H,5-6,13-14,16-18H2
InChIKeyLXCNROKDBAXDCK-UHFFFAOYSA-N
XLogP4.52
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(2H-tetrazol-5-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one
CID 11590523
1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-[2-(dimethylamino)ethyl]-2,5-dihydro-1,4-benzodiazepin-3-one
CID 58984609
methyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 86615423
ethyl 2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]acetate
CID 11518167
2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N-methyl-N-phenylacetamide
CID 58984748
N-[2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]ethyl]benzamide
CID 69452484
1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4-(2-hydroxyethyl)-2,5-dihydro-1,4-benzodiazepin-3-one
CID 58984773
2-[1-(2-hydroxy-4-pyrrolidin-1-ylbenzoyl)-3-oxo-2,5-dihydro-1,4-benzodiazepin-4-yl]-N,N-dimethylacetamide
CID 143230895
(2Z)-2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
CID 44520879
(3R)-N-(2-amino-2-oxoethyl)-1-(2-chloro-4-piperidin-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 59756176
(2-chloro-4-pyrrolidin-1-ylphenyl)-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone
CID 69299426
4-[(5-amino-1,3,4-oxadiazol-2-yl)methyl]-1-[2-chloro-4-(2-hydroxyethoxy)benzoyl]-2,5-dihydro-1,4-benzodiazepin-3-one
CID 11604962

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(pyridin-2-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one?
The IUPAC name of 1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(pyridin-2-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one (CID 58984647) is 1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(pyridin-2-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one.
What is the SMILES notation for 1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(pyridin-2-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one?
The canonical SMILES for 1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(pyridin-2-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one is O=C1CN(C(=O)c2ccc(N3CCCC3)cc2Cl)c2ccccc2CN1Cc1ccccn1.
What is the InChIKey of 1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(pyridin-2-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one?
The InChIKey is LXCNROKDBAXDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2/c27-23-15-21(29-13-5-6-14-29)10-11-22(23)26(33)31-18-25(32)30(17-20-8-3-4-12-28-20)16-19-7-1-2-9-24(19)31/h1-4,7-12,15H,5-6,13-14,16-18H2.
What are the key properties of 1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(pyridin-2-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one?
1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(pyridin-2-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one has a molecular weight of 460.97 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(pyridin-2-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one is sourced from PubChem (CID 58984647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).