(3R)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

C22H23ClN8O3 — CID 59756396

IUPAC(3R)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(C(=O)c2ccc(-c3nnnn3C)cc2Cl)c2ccccc2CN1C(=O)NCC(N)=O
InChIInChI=1S/C22H23ClN8O3/c1-13-11-31(18-6-4-3-5-15(18)12-30(13)22(34)25-10-19(24)32)21(33)16-8-7-14(9-17(16)23)20-26-27-28-29(20)2/h3-9,13H,10-12H2,1-2H3,(H2,24,32)(H,25,34)/t13-/m1/s1
InChIKeyBWBXADADZTWGQE-CYBMUJFWSA-N
MW482.93 g/mol
LogP1.58
Rot. Bonds4

About (3R)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide

(3R)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (PubChem CID 59756396) has the molecular formula C22H23ClN8O3 and a molecular weight of 482.93 g/mol. Its IUPAC name is (3R)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
PubChem CID59756396
Molecular FormulaC22H23ClN8O3
Molecular Weight482.93 g/mol
Exact Mass482.16
IUPAC Name(3R)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
SMILESC[C@@H]1CN(C(=O)c2ccc(-c3nnnn3C)cc2Cl)c2ccccc2CN1C(=O)NCC(N)=O
InChIInChI=1S/C22H23ClN8O3/c1-13-11-31(18-6-4-3-5-15(18)12-30(13)22(34)25-10-19(24)32)21(33)16-8-7-14(9-17(16)23)20-26-27-28-29(20)2/h3-9,13H,10-12H2,1-2H3,(H2,24,32)(H,25,34)/t13-/m1/s1
InChIKeyBWBXADADZTWGQE-CYBMUJFWSA-N
XLogP1.58
TPSA139.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.93
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The IUPAC name of (3R)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide (CID 59756396) is (3R)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide.
What is the SMILES notation for (3R)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The canonical SMILES for (3R)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is C[C@@H]1CN(C(=O)c2ccc(-c3nnnn3C)cc2Cl)c2ccccc2CN1C(=O)NCC(N)=O.
What is the InChIKey of (3R)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
The InChIKey is BWBXADADZTWGQE-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H23ClN8O3/c1-13-11-31(18-6-4-3-5-15(18)12-30(13)22(34)25-10-19(24)32)21(33)16-8-7-14(9-17(16)23)20-26-27-28-29(20)2/h3-9,13H,10-12H2,1-2H3,(H2,24,32)(H,25,34)/t13-/m1/s1.
What are the key properties of (3R)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide?
(3R)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide has a molecular weight of 482.93 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-amino-2-oxoethyl)-1-[2-chloro-4-(1-methyltetrazol-5-yl)benzoyl]-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide is sourced from PubChem (CID 59756396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).