1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea

C31H34FN5O3 — CID 10792618

IUPAC1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea
SMILESCN(C)c1cccc(NC(=O)NC2C(=O)N(CCC3CCCC3)c3ccccc3N(c3ccccc3F)C2=O)c1
InChIInChI=1S/C31H34FN5O3/c1-35(2)23-13-9-12-22(20-23)33-31(40)34-28-29(38)36(19-18-21-10-3-4-11-21)26-16-7-8-17-27(26)37(30(28)39)25-15-6-5-14-24(25)32/h5-9,12-17,20-21,28H,3-4,10-11,18-19H2,1-2H3,(H2,33,34,40)
InChIKeyTXPWHDIOFZKAAP-UHFFFAOYSA-N
MW543.64 g/mol
LogP5.67
Rot. Bonds7

About 1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea

1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea (PubChem CID 10792618) has the molecular formula C31H34FN5O3 and a molecular weight of 543.64 g/mol. Its IUPAC name is 1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea
PubChem CID10792618
Molecular FormulaC31H34FN5O3
Molecular Weight543.64 g/mol
Exact Mass543.26
IUPAC Name1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea
SMILESCN(C)c1cccc(NC(=O)NC2C(=O)N(CCC3CCCC3)c3ccccc3N(c3ccccc3F)C2=O)c1
InChIInChI=1S/C31H34FN5O3/c1-35(2)23-13-9-12-22(20-23)33-31(40)34-28-29(38)36(19-18-21-10-3-4-11-21)26-16-7-8-17-27(26)37(30(28)39)25-15-6-5-14-24(25)32/h5-9,12-17,20-21,28H,3-4,10-11,18-19H2,1-2H3,(H2,33,34,40)
InChIKeyTXPWHDIOFZKAAP-UHFFFAOYSA-N
XLogP5.67
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.64
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea?
The IUPAC name of 1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea (CID 10792618) is 1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea.
What is the SMILES notation for 1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea?
The canonical SMILES for 1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea is CN(C)c1cccc(NC(=O)NC2C(=O)N(CCC3CCCC3)c3ccccc3N(c3ccccc3F)C2=O)c1.
What is the InChIKey of 1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea?
The InChIKey is TXPWHDIOFZKAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O3/c1-35(2)23-13-9-12-22(20-23)33-31(40)34-28-29(38)36(19-18-21-10-3-4-11-21)26-16-7-8-17-27(26)37(30(28)39)25-15-6-5-14-24(25)32/h5-9,12-17,20-21,28H,3-4,10-11,18-19H2,1-2H3,(H2,33,34,40).
What are the key properties of 1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea?
1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea has a molecular weight of 543.64 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyclopentylethyl)-5-(2-fluorophenyl)-2,4-dioxo-1,5-benzodiazepin-3-yl]-3-[3-(dimethylamino)phenyl]urea is sourced from PubChem (CID 10792618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).