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

C24H22N4O3 — CID 18644872

IUPAC1-(3-methoxyphenyl)-1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCOc1cccc(N(C(N)=O)[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIInChI=1S/C24H22N4O3/c1-27-20-14-7-6-13-19(20)21(16-9-4-3-5-10-16)26-22(23(27)29)28(24(25)30)17-11-8-12-18(15-17)31-2/h3-15,22H,1-2H3,(H2,25,30)/t22-/m1/s1
InChIKeyOVZRAQYPTADYPH-JOCHJYFZSA-N
MW414.47 g/mol
LogP3.42
Rot. Bonds4

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

1-(3-methoxyphenyl)-1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 18644872) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID18644872
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name1-(3-methoxyphenyl)-1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCOc1cccc(N(C(N)=O)[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIInChI=1S/C24H22N4O3/c1-27-20-14-7-6-13-19(20)21(16-9-4-3-5-10-16)26-22(23(27)29)28(24(25)30)17-11-8-12-18(15-17)31-2/h3-15,22H,1-2H3,(H2,25,30)/t22-/m1/s1
InChIKeyOVZRAQYPTADYPH-JOCHJYFZSA-N
XLogP3.42
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(4-nitrophenyl)urea
CID 22367917
2-(3-methoxyphenyl)-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]acetamide
CID 14208290
[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-(4-nitrophenyl)carbamic acid
CID 18649315
1-[(3R)-5-cyclohexyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(2-morpholin-4-ylethoxy)phenyl]urea
CID 22865540
N-(hydroxymethyl)-2-methyl-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)butanamide
CID 152568719
1-[(3R)-1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(3-ethoxyphenyl)urea
CID 67688033
ethane;1-methyl-3-[methyl-(2,5,6-trimethylpyrimidin-4-yl)amino]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 159638396
1-[1-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-5-(2-fluorophenyl)-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-[3-(cyclopropylmethoxy)phenyl]urea
CID 67687944
(2R)-2-methyl-N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]butanediamide
CID 59303490
7-methoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 58983041
(3S)-3-[bis[2-(4-nitrophenoxy)ethyl]amino]-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 22854072
methyl 3-methyl-2-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoylamino]butanoate
CID 59714657

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 1-(3-methoxyphenyl)-1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (CID 18644872) is 1-(3-methoxyphenyl)-1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-(3-methoxyphenyl)-1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is COc1cccc(N(C(N)=O)[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The InChIKey is OVZRAQYPTADYPH-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-27-20-14-7-6-13-19(20)21(16-9-4-3-5-10-16)26-22(23(27)29)28(24(25)30)17-11-8-12-18(15-17)31-2/h3-15,22H,1-2H3,(H2,25,30)/t22-/m1/s1.
What are the key properties of 1-(3-methoxyphenyl)-1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
1-(3-methoxyphenyl)-1-[(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 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-1-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 18644872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).