1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(9H-fluoren-9-yl)urea

C30H23ClN4O2 — CID 59714248

IUPAC1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(9H-fluoren-9-yl)urea
SMILESCN1C(=O)C(NC(=O)NC2c3ccccc3-c3ccccc32)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C30H23ClN4O2/c1-35-25-16-15-19(31)17-24(25)26(18-9-3-2-4-10-18)32-28(29(35)36)34-30(37)33-27-22-13-7-5-11-20(22)21-12-6-8-14-23(21)27/h2-17,27-28H,1H3,(H2,33,34,37)
InChIKeyAQNJMOWJSMVFBD-UHFFFAOYSA-N
MW506.99 g/mol
LogP5.55
Rot. Bonds3

About 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(9H-fluoren-9-yl)urea

1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(9H-fluoren-9-yl)urea (PubChem CID 59714248) has the molecular formula C30H23ClN4O2 and a molecular weight of 506.99 g/mol. Its IUPAC name is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(9H-fluoren-9-yl)urea.

Molecular Properties

Compound Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(9H-fluoren-9-yl)urea
PubChem CID59714248
Molecular FormulaC30H23ClN4O2
Molecular Weight506.99 g/mol
Exact Mass506.15
IUPAC Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(9H-fluoren-9-yl)urea
SMILESCN1C(=O)C(NC(=O)NC2c3ccccc3-c3ccccc32)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C30H23ClN4O2/c1-35-25-16-15-19(31)17-24(25)26(18-9-3-2-4-10-18)32-28(29(35)36)34-30(37)33-27-22-13-7-5-11-20(22)21-12-6-8-14-23(21)27/h2-17,27-28H,1H3,(H2,33,34,37)
InChIKeyAQNJMOWJSMVFBD-UHFFFAOYSA-N
XLogP5.55
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.99
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(9H-fluoren-9-yl)urea?
The IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(9H-fluoren-9-yl)urea (CID 59714248) is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(9H-fluoren-9-yl)urea.
What is the SMILES notation for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(9H-fluoren-9-yl)urea?
The canonical SMILES for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(9H-fluoren-9-yl)urea is CN1C(=O)C(NC(=O)NC2c3ccccc3-c3ccccc32)N=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(9H-fluoren-9-yl)urea?
The InChIKey is AQNJMOWJSMVFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN4O2/c1-35-25-16-15-19(31)17-24(25)26(18-9-3-2-4-10-18)32-28(29(35)36)34-30(37)33-27-22-13-7-5-11-20(22)21-12-6-8-14-23(21)27/h2-17,27-28H,1H3,(H2,33,34,37).
What are the key properties of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(9H-fluoren-9-yl)urea?
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(9H-fluoren-9-yl)urea has a molecular weight of 506.99 g/mol, XLogP of 5.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(9H-fluoren-9-yl)urea is sourced from PubChem (CID 59714248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).