1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea

C25H23N9O2 — CID 10814625

IUPAC1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea
SMILESCN1C(=O)[C@H](NC(=O)Nc2cccc(N(C)c3nn[nH]n3)c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C25H23N9O2/c1-33(24-29-31-32-30-24)18-12-8-11-17(15-18)26-25(36)28-22-23(35)34(2)20-14-7-6-13-19(20)21(27-22)16-9-4-3-5-10-16/h3-15,22H,1-2H3,(H2,26,28,36)(H,29,30,31,32)/t22-/m0/s1
InChIKeyQFHQGRDCNWYXBA-QFIPXVFZSA-N
MW481.52 g/mol
LogP2.93
Rot. Bonds5

About 1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea

1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea (PubChem CID 10814625) has the molecular formula C25H23N9O2 and a molecular weight of 481.52 g/mol. Its IUPAC name is 1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea
PubChem CID10814625
Molecular FormulaC25H23N9O2
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea
SMILESCN1C(=O)[C@H](NC(=O)Nc2cccc(N(C)c3nn[nH]n3)c2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C25H23N9O2/c1-33(24-29-31-32-30-24)18-12-8-11-17(15-18)26-25(36)28-22-23(35)34(2)20-14-7-6-13-19(20)21(27-22)16-9-4-3-5-10-16/h3-15,22H,1-2H3,(H2,26,28,36)(H,29,30,31,32)/t22-/m0/s1
InChIKeyQFHQGRDCNWYXBA-QFIPXVFZSA-N
XLogP2.93
TPSA131.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea?
The IUPAC name of 1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea (CID 10814625) is 1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea.
What is the SMILES notation for 1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea?
The canonical SMILES for 1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea is CN1C(=O)[C@H](NC(=O)Nc2cccc(N(C)c3nn[nH]n3)c2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea?
The InChIKey is QFHQGRDCNWYXBA-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23N9O2/c1-33(24-29-31-32-30-24)18-12-8-11-17(15-18)26-25(36)28-22-23(35)34(2)20-14-7-6-13-19(20)21(27-22)16-9-4-3-5-10-16/h3-15,22H,1-2H3,(H2,26,28,36)(H,29,30,31,32)/t22-/m0/s1.
What are the key properties of 1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea?
1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea has a molecular weight of 481.52 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-[3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea is sourced from PubChem (CID 10814625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).