1-[4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]-3-(pyridin-2-ylmethyl)urea

C23H20ClN5O2 — CID 163768668

IUPAC1-[4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]-3-(pyridin-2-ylmethyl)urea
SMILESCN1C(=O)CN=C(c2ccc(NC(=O)NCc3ccccn3)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C23H20ClN5O2/c1-29-20-10-7-16(24)12-19(20)22(26-14-21(29)30)15-5-8-17(9-6-15)28-23(31)27-13-18-4-2-3-11-25-18/h2-12H,13-14H2,1H3,(H2,27,28,31)
InChIKeyMENYRQQYDLVQBX-UHFFFAOYSA-N
MW433.90 g/mol
LogP3.87
Rot. Bonds4

About 1-[4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]-3-(pyridin-2-ylmethyl)urea

1-[4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]-3-(pyridin-2-ylmethyl)urea (PubChem CID 163768668) has the molecular formula C23H20ClN5O2 and a molecular weight of 433.90 g/mol. Its IUPAC name is 1-[4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]-3-(pyridin-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]-3-(pyridin-2-ylmethyl)urea
PubChem CID163768668
Molecular FormulaC23H20ClN5O2
Molecular Weight433.90 g/mol
Exact Mass433.13
IUPAC Name1-[4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]-3-(pyridin-2-ylmethyl)urea
SMILESCN1C(=O)CN=C(c2ccc(NC(=O)NCc3ccccn3)cc2)c2cc(Cl)ccc21
InChIInChI=1S/C23H20ClN5O2/c1-29-20-10-7-16(24)12-19(20)22(26-14-21(29)30)15-5-8-17(9-6-15)28-23(31)27-13-18-4-2-3-11-25-18/h2-12H,13-14H2,1H3,(H2,27,28,31)
InChIKeyMENYRQQYDLVQBX-UHFFFAOYSA-N
XLogP3.87
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]-3-(pyridin-2-ylmethyl)urea with MolForge

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Related Compounds

1-(2-methyl-1,3-dioxoisoindol-5-yl)-3-(pyridin-2-ylmethyl)urea
CID 24664385
1-benzyl-3-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]urea
CID 3058265
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol
CID 3084599
4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)benzaldehyde
CID 20528394
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;1-methylpyrrolidin-2-one
CID 19991646
1-acetyl-7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 12570847
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 67401336
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-(pyridin-2-ylmethyl)urea
CID 108872536
2-chloro-5-(pyridin-2-ylmethylcarbamoylamino)benzoic acid
CID 61191580
7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 623112
2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)ethyl-trimethylazanium chloride
CID 175667528
2-(aziridin-1-yl)-N-[5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-7-yl]acetamide
CID 154414434

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]-3-(pyridin-2-ylmethyl)urea?
The IUPAC name of 1-[4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]-3-(pyridin-2-ylmethyl)urea (CID 163768668) is 1-[4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]-3-(pyridin-2-ylmethyl)urea.
What is the SMILES notation for 1-[4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]-3-(pyridin-2-ylmethyl)urea?
The canonical SMILES for 1-[4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]-3-(pyridin-2-ylmethyl)urea is CN1C(=O)CN=C(c2ccc(NC(=O)NCc3ccccn3)cc2)c2cc(Cl)ccc21.
What is the InChIKey of 1-[4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]-3-(pyridin-2-ylmethyl)urea?
The InChIKey is MENYRQQYDLVQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O2/c1-29-20-10-7-16(24)12-19(20)22(26-14-21(29)30)15-5-8-17(9-6-15)28-23(31)27-13-18-4-2-3-11-25-18/h2-12H,13-14H2,1H3,(H2,27,28,31).
What are the key properties of 1-[4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]-3-(pyridin-2-ylmethyl)urea?
1-[4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]-3-(pyridin-2-ylmethyl)urea has a molecular weight of 433.90 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-chloro-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)phenyl]-3-(pyridin-2-ylmethyl)urea is sourced from PubChem (CID 163768668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).