(2-chloro-4-pyrrolidin-1-ylphenyl)-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone

C21H24ClN3O — CID 69299426

IUPAC(2-chloro-4-pyrrolidin-1-ylphenyl)-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(N3CCCC3)cc2Cl)c2ccccc2CN1
InChIInChI=1S/C21H24ClN3O/c1-15-14-25(20-7-3-2-6-16(20)13-23-15)21(26)18-9-8-17(12-19(18)22)24-10-4-5-11-24/h2-3,6-9,12,15,23H,4-5,10-11,13-14H2,1H3/t15-/m1/s1
InChIKeyXNRPFMGCSVKZGR-OAHLLOKOSA-N
MW369.90 g/mol
LogP4.08
Rot. Bonds2

About (2-chloro-4-pyrrolidin-1-ylphenyl)-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone

(2-chloro-4-pyrrolidin-1-ylphenyl)-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone (PubChem CID 69299426) has the molecular formula C21H24ClN3O and a molecular weight of 369.90 g/mol. Its IUPAC name is (2-chloro-4-pyrrolidin-1-ylphenyl)-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-pyrrolidin-1-ylphenyl)-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone
PubChem CID69299426
Molecular FormulaC21H24ClN3O
Molecular Weight369.90 g/mol
Exact Mass369.16
IUPAC Name(2-chloro-4-pyrrolidin-1-ylphenyl)-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2ccc(N3CCCC3)cc2Cl)c2ccccc2CN1
InChIInChI=1S/C21H24ClN3O/c1-15-14-25(20-7-3-2-6-16(20)13-23-15)21(26)18-9-8-17(12-19(18)22)24-10-4-5-11-24/h2-3,6-9,12,15,23H,4-5,10-11,13-14H2,1H3/t15-/m1/s1
InChIKeyXNRPFMGCSVKZGR-OAHLLOKOSA-N
XLogP4.08
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-pyrrolidin-1-ylphenyl)-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone?
The IUPAC name of (2-chloro-4-pyrrolidin-1-ylphenyl)-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone (CID 69299426) is (2-chloro-4-pyrrolidin-1-ylphenyl)-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-pyrrolidin-1-ylphenyl)-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-pyrrolidin-1-ylphenyl)-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone is C[C@@H]1CN(C(=O)c2ccc(N3CCCC3)cc2Cl)c2ccccc2CN1.
What is the InChIKey of (2-chloro-4-pyrrolidin-1-ylphenyl)-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone?
The InChIKey is XNRPFMGCSVKZGR-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24ClN3O/c1-15-14-25(20-7-3-2-6-16(20)13-23-15)21(26)18-9-8-17(12-19(18)22)24-10-4-5-11-24/h2-3,6-9,12,15,23H,4-5,10-11,13-14H2,1H3/t15-/m1/s1.
What are the key properties of (2-chloro-4-pyrrolidin-1-ylphenyl)-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone?
(2-chloro-4-pyrrolidin-1-ylphenyl)-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone has a molecular weight of 369.90 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-pyrrolidin-1-ylphenyl)-[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methanone is sourced from PubChem (CID 69299426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).