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

C24H27N9O2 — CID 11798691

IUPAC1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-ylamino)phenyl]urea
SMILESCN1C(=O)[C@H](NC(=O)Nc2cccc(Nc3nn[nH]n3)c2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C24H27N9O2/c1-33-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)27-21(22(33)34)28-24(35)26-17-11-7-10-16(14-17)25-23-29-31-32-30-23/h5-7,10-15,21H,2-4,8-9H2,1H3,(H2,26,28,35)(H2,25,29,30,31,32)/t21-/m0/s1
InChIKeyBXVUQKOBEMWXPX-NRFANRHFSA-N
MW473.54 g/mol
LogP3.44
Rot. Bonds5

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

1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-ylamino)phenyl]urea (PubChem CID 11798691) has the molecular formula C24H27N9O2 and a molecular weight of 473.54 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)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)phenyl]urea
PubChem CID11798691
Molecular FormulaC24H27N9O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC Name1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-ylamino)phenyl]urea
SMILESCN1C(=O)[C@H](NC(=O)Nc2cccc(Nc3nn[nH]n3)c2)N=C(C2CCCCC2)c2ccccc21
InChIInChI=1S/C24H27N9O2/c1-33-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)27-21(22(33)34)28-24(35)26-17-11-7-10-16(14-17)25-23-29-31-32-30-23/h5-7,10-15,21H,2-4,8-9H2,1H3,(H2,26,28,35)(H2,25,29,30,31,32)/t21-/m0/s1
InChIKeyBXVUQKOBEMWXPX-NRFANRHFSA-N
XLogP3.44
TPSA140.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.44
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)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)phenyl]urea (CID 11798691) is 1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[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-[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-[3-(2H-tetrazol-5-ylamino)phenyl]urea is CN1C(=O)[C@H](NC(=O)Nc2cccc(Nc3nn[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)phenyl]urea?
The InChIKey is BXVUQKOBEMWXPX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27N9O2/c1-33-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)27-21(22(33)34)28-24(35)26-17-11-7-10-16(14-17)25-23-29-31-32-30-23/h5-7,10-15,21H,2-4,8-9H2,1H3,(H2,26,28,35)(H2,25,29,30,31,32)/t21-/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)phenyl]urea?
1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(2H-tetrazol-5-ylamino)phenyl]urea has a molecular weight of 473.54 g/mol, XLogP of 3.44, 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-[3-(2H-tetrazol-5-ylamino)phenyl]urea is sourced from PubChem (CID 11798691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).