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

C25H29N9O2 — CID 10719765

IUPAC1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-[(2H-tetrazol-5-ylamino)methyl]phenyl]urea
SMILESCN1C(=O)[C@H](NC(=O)Nc2cccc(CNc3nn[nH]n3)c2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C25H29N9O2/c1-34-20-13-6-5-12-19(20)21(17-9-3-2-4-10-17)28-22(23(34)35)29-25(36)27-18-11-7-8-16(14-18)15-26-24-30-32-33-31-24/h5-8,11-14,17,22H,2-4,9-10,15H2,1H3,(H2,27,29,36)(H2,26,30,31,32,33)/t22-/m0/s1
InChIKeyAFCASZXVWNVMJE-QFIPXVFZSA-N
MW487.57 g/mol
LogP3.31
Rot. Bonds6

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

1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-[(2H-tetrazol-5-ylamino)methyl]phenyl]urea (PubChem CID 10719765) 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-[3-[(2H-tetrazol-5-ylamino)methyl]phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-[(2H-tetrazol-5-ylamino)methyl]phenyl]urea
PubChem CID10719765
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-[3-[(2H-tetrazol-5-ylamino)methyl]phenyl]urea
SMILESCN1C(=O)[C@H](NC(=O)Nc2cccc(CNc3nn[nH]n3)c2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C25H29N9O2/c1-34-20-13-6-5-12-19(20)21(17-9-3-2-4-10-17)28-22(23(34)35)29-25(36)27-18-11-7-8-16(14-18)15-26-24-30-32-33-31-24/h5-8,11-14,17,22H,2-4,9-10,15H2,1H3,(H2,27,29,36)(H2,26,30,31,32,33)/t22-/m0/s1
InChIKeyAFCASZXVWNVMJE-QFIPXVFZSA-N
XLogP3.31
TPSA140.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 53.31
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-[3-[(2H-tetrazol-5-ylamino)methyl]phenyl]urea?
The IUPAC name of 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-[(2H-tetrazol-5-ylamino)methyl]phenyl]urea (CID 10719765) is 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-[(2H-tetrazol-5-ylamino)methyl]phenyl]urea.
What is the SMILES notation for 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-[(2H-tetrazol-5-ylamino)methyl]phenyl]urea?
The canonical SMILES for 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-[(2H-tetrazol-5-ylamino)methyl]phenyl]urea is CN1C(=O)[C@H](NC(=O)Nc2cccc(CNc3nn[nH]n3)c2)N=C(C2CCCCC2)c2ccccc21.
What is the InChIKey of 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-[(2H-tetrazol-5-ylamino)methyl]phenyl]urea?
The InChIKey is AFCASZXVWNVMJE-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H29N9O2/c1-34-20-13-6-5-12-19(20)21(17-9-3-2-4-10-17)28-22(23(34)35)29-25(36)27-18-11-7-8-16(14-18)15-26-24-30-32-33-31-24/h5-8,11-14,17,22H,2-4,9-10,15H2,1H3,(H2,27,29,36)(H2,26,30,31,32,33)/t22-/m0/s1.
What are the key properties of 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-[(2H-tetrazol-5-ylamino)methyl]phenyl]urea?
1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-[(2H-tetrazol-5-ylamino)methyl]phenyl]urea has a molecular weight of 487.57 g/mol, XLogP of 3.31, 6 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-[3-[(2H-tetrazol-5-ylamino)methyl]phenyl]urea is sourced from PubChem (CID 10719765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).