(3R)-N-(2-aminoethyl)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C23H25ClN6O2 — CID 69300027

IUPAC(3R)-N-(2-aminoethyl)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(C(=O)c2ccc(-n3cccn3)cc2Cl)c2ccccc2CN1C(=O)NCCN
InChIInChI=1S/C23H25ClN6O2/c1-16-14-29(21-6-3-2-5-17(21)15-28(16)23(32)26-11-9-25)22(31)19-8-7-18(13-20(19)24)30-12-4-10-27-30/h2-8,10,12-13,16H,9,11,14-15,25H2,1H3,(H,26,32)/t16-/m1/s1
InChIKeyOSCSIOMRGUBJPA-MRXNPFEDSA-N
MW452.95 g/mol
LogP3.04
Rot. Bonds4

About (3R)-N-(2-aminoethyl)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

(3R)-N-(2-aminoethyl)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 69300027) has the molecular formula C23H25ClN6O2 and a molecular weight of 452.95 g/mol. Its IUPAC name is (3R)-N-(2-aminoethyl)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-aminoethyl)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID69300027
Molecular FormulaC23H25ClN6O2
Molecular Weight452.95 g/mol
Exact Mass452.17
IUPAC Name(3R)-N-(2-aminoethyl)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(C(=O)c2ccc(-n3cccn3)cc2Cl)c2ccccc2CN1C(=O)NCCN
InChIInChI=1S/C23H25ClN6O2/c1-16-14-29(21-6-3-2-5-17(21)15-28(16)23(32)26-11-9-25)22(31)19-8-7-18(13-20(19)24)30-12-4-10-27-30/h2-8,10,12-13,16H,9,11,14-15,25H2,1H3,(H,26,32)/t16-/m1/s1
InChIKeyOSCSIOMRGUBJPA-MRXNPFEDSA-N
XLogP3.04
TPSA96.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.95
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-aminoethyl)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of (3R)-N-(2-aminoethyl)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 69300027) is (3R)-N-(2-aminoethyl)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for (3R)-N-(2-aminoethyl)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for (3R)-N-(2-aminoethyl)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is C[C@@H]1CN(C(=O)c2ccc(-n3cccn3)cc2Cl)c2ccccc2CN1C(=O)NCCN.
What is the InChIKey of (3R)-N-(2-aminoethyl)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is OSCSIOMRGUBJPA-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25ClN6O2/c1-16-14-29(21-6-3-2-5-17(21)15-28(16)23(32)26-11-9-25)22(31)19-8-7-18(13-20(19)24)30-12-4-10-27-30/h2-8,10,12-13,16H,9,11,14-15,25H2,1H3,(H,26,32)/t16-/m1/s1.
What are the key properties of (3R)-N-(2-aminoethyl)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
(3R)-N-(2-aminoethyl)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 452.95 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-aminoethyl)-1-(2-chloro-4-pyrazol-1-ylbenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 69300027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).