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

C24H22N4O3 — CID 10431936

IUPAC1-(3-methoxyphenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCOc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIInChI=1S/C24H22N4O3/c1-28-20-14-7-6-13-19(20)21(16-9-4-3-5-10-16)26-22(23(28)29)27-24(30)25-17-11-8-12-18(15-17)31-2/h3-15,22H,1-2H3,(H2,25,27,30)/t22-/m0/s1
InChIKeyYPPFHWFXNYPRSR-QFIPXVFZSA-N
MW414.47 g/mol
LogP3.66
Rot. Bonds4

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

1-(3-methoxyphenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 10431936) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID10431936
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name1-(3-methoxyphenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCOc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIInChI=1S/C24H22N4O3/c1-28-20-14-7-6-13-19(20)21(16-9-4-3-5-10-16)26-22(23(28)29)27-24(30)25-17-11-8-12-18(15-17)31-2/h3-15,22H,1-2H3,(H2,25,27,30)/t22-/m0/s1
InChIKeyYPPFHWFXNYPRSR-QFIPXVFZSA-N
XLogP3.66
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (CID 10431936) is 1-(3-methoxyphenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is COc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The InChIKey is YPPFHWFXNYPRSR-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-28-20-14-7-6-13-19(20)21(16-9-4-3-5-10-16)26-22(23(28)29)27-24(30)25-17-11-8-12-18(15-17)31-2/h3-15,22H,1-2H3,(H2,25,27,30)/t22-/m0/s1.
What are the key properties of 1-(3-methoxyphenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
1-(3-methoxyphenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 414.47 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 10431936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).