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

C25H29N9O2 — CID 10480605

IUPAC1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-methyl-3-(2H-tetrazol-5-ylamino)phenyl]urea
SMILESCc1ccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)cc1Nc1nn[nH]n1
InChIInChI=1S/C25H29N9O2/c1-15-12-13-17(14-19(15)27-24-30-32-33-31-24)26-25(36)29-22-23(35)34(2)20-11-7-6-10-18(20)21(28-22)16-8-4-3-5-9-16/h6-7,10-14,16,22H,3-5,8-9H2,1-2H3,(H2,26,29,36)(H2,27,30,31,32,33)/t22-/m0/s1
InChIKeyOOGNGOKKKSYZQA-QFIPXVFZSA-N
MW487.57 g/mol
LogP3.75
Rot. Bonds5

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

1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-methyl-3-(2H-tetrazol-5-ylamino)phenyl]urea (PubChem CID 10480605) has the molecular formula C25H29N9O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-methyl-3-(2H-tetrazol-5-ylamino)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-methyl-3-(2H-tetrazol-5-ylamino)phenyl]urea
PubChem CID10480605
Molecular FormulaC25H29N9O2
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Name1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-methyl-3-(2H-tetrazol-5-ylamino)phenyl]urea
SMILESCc1ccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)cc1Nc1nn[nH]n1
InChIInChI=1S/C25H29N9O2/c1-15-12-13-17(14-19(15)27-24-30-32-33-31-24)26-25(36)29-22-23(35)34(2)20-11-7-6-10-18(20)21(28-22)16-8-4-3-5-9-16/h6-7,10-14,16,22H,3-5,8-9H2,1-2H3,(H2,26,29,36)(H2,27,30,31,32,33)/t22-/m0/s1
InChIKeyOOGNGOKKKSYZQA-QFIPXVFZSA-N
XLogP3.75
TPSA140.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-(2H-tetrazol-5-ylamino)phenyl]urea?
The IUPAC name of 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-methyl-3-(2H-tetrazol-5-ylamino)phenyl]urea (CID 10480605) is 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-methyl-3-(2H-tetrazol-5-ylamino)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-(2H-tetrazol-5-ylamino)phenyl]urea?
The canonical SMILES for 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-methyl-3-(2H-tetrazol-5-ylamino)phenyl]urea is Cc1ccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)cc1Nc1nn[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-(2H-tetrazol-5-ylamino)phenyl]urea?
The InChIKey is OOGNGOKKKSYZQA-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N9O2/c1-15-12-13-17(14-19(15)27-24-30-32-33-31-24)26-25(36)29-22-23(35)34(2)20-11-7-6-10-18(20)21(28-22)16-8-4-3-5-9-16/h6-7,10-14,16,22H,3-5,8-9H2,1-2H3,(H2,26,29,36)(H2,27,30,31,32,33)/t22-/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-(2H-tetrazol-5-ylamino)phenyl]urea?
1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-methyl-3-(2H-tetrazol-5-ylamino)phenyl]urea has a molecular weight of 487.57 g/mol, XLogP of 3.75, 5 rotatable bonds, 4 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-(2H-tetrazol-5-ylamino)phenyl]urea is sourced from PubChem (CID 10480605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).