(3R)-N-carbamoyl-1-(2-chloro-4-hydroxybenzoyl)-N,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C20H21ClN4O4 — CID 69298263

IUPAC(3R)-N-carbamoyl-1-(2-chloro-4-hydroxybenzoyl)-N,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(C(=O)c2ccc(O)cc2Cl)c2ccccc2CN1C(=O)N(C)C(N)=O
InChIInChI=1S/C20H21ClN4O4/c1-12-10-25(18(27)15-8-7-14(26)9-16(15)21)17-6-4-3-5-13(17)11-24(12)20(29)23(2)19(22)28/h3-9,12,26H,10-11H2,1-2H3,(H2,22,28)/t12-/m1/s1
InChIKeyRPOMWZNBTOATOV-GFCCVEGCSA-N
MW416.87 g/mol
LogP3.03
Rot. Bonds1

About (3R)-N-carbamoyl-1-(2-chloro-4-hydroxybenzoyl)-N,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

(3R)-N-carbamoyl-1-(2-chloro-4-hydroxybenzoyl)-N,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 69298263) has the molecular formula C20H21ClN4O4 and a molecular weight of 416.87 g/mol. Its IUPAC name is (3R)-N-carbamoyl-1-(2-chloro-4-hydroxybenzoyl)-N,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name(3R)-N-carbamoyl-1-(2-chloro-4-hydroxybenzoyl)-N,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID69298263
Molecular FormulaC20H21ClN4O4
Molecular Weight416.87 g/mol
Exact Mass416.13
IUPAC Name(3R)-N-carbamoyl-1-(2-chloro-4-hydroxybenzoyl)-N,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(C(=O)c2ccc(O)cc2Cl)c2ccccc2CN1C(=O)N(C)C(N)=O
InChIInChI=1S/C20H21ClN4O4/c1-12-10-25(18(27)15-8-7-14(26)9-16(15)21)17-6-4-3-5-13(17)11-24(12)20(29)23(2)19(22)28/h3-9,12,26H,10-11H2,1-2H3,(H2,22,28)/t12-/m1/s1
InChIKeyRPOMWZNBTOATOV-GFCCVEGCSA-N
XLogP3.03
TPSA107.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-carbamoyl-1-(2-chloro-4-hydroxybenzoyl)-N,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of (3R)-N-carbamoyl-1-(2-chloro-4-hydroxybenzoyl)-N,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 69298263) is (3R)-N-carbamoyl-1-(2-chloro-4-hydroxybenzoyl)-N,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for (3R)-N-carbamoyl-1-(2-chloro-4-hydroxybenzoyl)-N,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for (3R)-N-carbamoyl-1-(2-chloro-4-hydroxybenzoyl)-N,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is C[C@@H]1CN(C(=O)c2ccc(O)cc2Cl)c2ccccc2CN1C(=O)N(C)C(N)=O.
What is the InChIKey of (3R)-N-carbamoyl-1-(2-chloro-4-hydroxybenzoyl)-N,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is RPOMWZNBTOATOV-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21ClN4O4/c1-12-10-25(18(27)15-8-7-14(26)9-16(15)21)17-6-4-3-5-13(17)11-24(12)20(29)23(2)19(22)28/h3-9,12,26H,10-11H2,1-2H3,(H2,22,28)/t12-/m1/s1.
What are the key properties of (3R)-N-carbamoyl-1-(2-chloro-4-hydroxybenzoyl)-N,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
(3R)-N-carbamoyl-1-(2-chloro-4-hydroxybenzoyl)-N,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 416.87 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-carbamoyl-1-(2-chloro-4-hydroxybenzoyl)-N,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 69298263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).