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

C22H22ClN7O2 — CID 11590523

IUPAC1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(2H-tetrazol-5-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one
SMILESO=C1CN(C(=O)c2ccc(N3CCCC3)cc2Cl)c2ccccc2CN1Cc1nn[nH]n1
InChIInChI=1S/C22H22ClN7O2/c23-18-11-16(28-9-3-4-10-28)7-8-17(18)22(32)30-14-21(31)29(13-20-24-26-27-25-20)12-15-5-1-2-6-19(15)30/h1-2,5-8,11H,3-4,9-10,12-14H2,(H,24,25,26,27)
InChIKeyNAGHBEAVTVSXOY-UHFFFAOYSA-N
MW451.92 g/mol
LogP2.64
Rot. Bonds4

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

1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(2H-tetrazol-5-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one (PubChem CID 11590523) has the molecular formula C22H22ClN7O2 and a molecular weight of 451.92 g/mol. Its IUPAC name is 1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(2H-tetrazol-5-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one.

Molecular Properties

Compound Name1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(2H-tetrazol-5-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one
PubChem CID11590523
Molecular FormulaC22H22ClN7O2
Molecular Weight451.92 g/mol
Exact Mass451.15
IUPAC Name1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(2H-tetrazol-5-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one
SMILESO=C1CN(C(=O)c2ccc(N3CCCC3)cc2Cl)c2ccccc2CN1Cc1nn[nH]n1
InChIInChI=1S/C22H22ClN7O2/c23-18-11-16(28-9-3-4-10-28)7-8-17(18)22(32)30-14-21(31)29(13-20-24-26-27-25-20)12-15-5-1-2-6-19(15)30/h1-2,5-8,11H,3-4,9-10,12-14H2,(H,24,25,26,27)
InChIKeyNAGHBEAVTVSXOY-UHFFFAOYSA-N
XLogP2.64
TPSA98.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(2H-tetrazol-5-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(pyridin-2-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one
CID 58984647
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
(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
ethyl 2-[3-chloro-4-[3-oxo-4-[[5-(2-piperidin-1-ylethyl)-1,3,4-oxadiazol-2-yl]methyl]-2,5-dihydro-1,4-benzodiazepine-1-carbonyl]phenoxy]acetate
CID 69348316
1-(2-chloro-4-propoxybenzoyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one
CID 11683913

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(2H-tetrazol-5-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one?
The IUPAC name of 1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(2H-tetrazol-5-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one (CID 11590523) is 1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(2H-tetrazol-5-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one.
What is the SMILES notation for 1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(2H-tetrazol-5-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one?
The canonical SMILES for 1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(2H-tetrazol-5-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one is O=C1CN(C(=O)c2ccc(N3CCCC3)cc2Cl)c2ccccc2CN1Cc1nn[nH]n1.
What is the InChIKey of 1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(2H-tetrazol-5-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one?
The InChIKey is NAGHBEAVTVSXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O2/c23-18-11-16(28-9-3-4-10-28)7-8-17(18)22(32)30-14-21(31)29(13-20-24-26-27-25-20)12-15-5-1-2-6-19(15)30/h1-2,5-8,11H,3-4,9-10,12-14H2,(H,24,25,26,27).
What are the key properties of 1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(2H-tetrazol-5-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one?
1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(2H-tetrazol-5-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one has a molecular weight of 451.92 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4-(2H-tetrazol-5-ylmethyl)-2,5-dihydro-1,4-benzodiazepin-3-one is sourced from PubChem (CID 11590523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).