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

C26H31N9O2 — CID 10673039

IUPAC1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea
SMILESCc1ccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)cc1N(C)c1nn[nH]n1
InChIInChI=1S/C26H31N9O2/c1-16-13-14-18(15-21(16)35(3)25-30-32-33-31-25)27-26(37)29-23-24(36)34(2)20-12-8-7-11-19(20)22(28-23)17-9-5-4-6-10-17/h7-8,11-15,17,23H,4-6,9-10H2,1-3H3,(H2,27,29,37)(H,30,31,32,33)/t23-/m0/s1
InChIKeyBIOMOYOMCAMNGH-QHCPKHFHSA-N
MW501.60 g/mol
LogP3.77
Rot. Bonds5

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

1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea (PubChem CID 10673039) has the molecular formula C26H31N9O2 and a molecular weight of 501.60 g/mol. Its IUPAC name is 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea
PubChem CID10673039
Molecular FormulaC26H31N9O2
Molecular Weight501.60 g/mol
Exact Mass501.26
IUPAC Name1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea
SMILESCc1ccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)cc1N(C)c1nn[nH]n1
InChIInChI=1S/C26H31N9O2/c1-16-13-14-18(15-21(16)35(3)25-30-32-33-31-25)27-26(37)29-23-24(36)34(2)20-12-8-7-11-19(20)22(28-23)17-9-5-4-6-10-17/h7-8,11-15,17,23H,4-6,9-10H2,1-3H3,(H2,27,29,37)(H,30,31,32,33)/t23-/m0/s1
InChIKeyBIOMOYOMCAMNGH-QHCPKHFHSA-N
XLogP3.77
TPSA131.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea?
The IUPAC name of 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea (CID 10673039) is 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea.
What is the SMILES notation for 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea?
The canonical SMILES for 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea is Cc1ccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)cc1N(C)c1nn[nH]n1.
What is the InChIKey of 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea?
The InChIKey is BIOMOYOMCAMNGH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N9O2/c1-16-13-14-18(15-21(16)35(3)25-30-32-33-31-25)27-26(37)29-23-24(36)34(2)20-12-8-7-11-19(20)22(28-23)17-9-5-4-6-10-17/h7-8,11-15,17,23H,4-6,9-10H2,1-3H3,(H2,27,29,37)(H,30,31,32,33)/t23-/m0/s1.
What are the key properties of 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea?
1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea has a molecular weight of 501.60 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-methyl-3-[methyl(2H-tetrazol-5-yl)amino]phenyl]urea is sourced from PubChem (CID 10673039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).