1-N'-(4-fluorophenyl)-1-N-[4-[(8-fluoro-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide

C29H21F2N5O3 — CID 73386914

IUPAC1-N'-(4-fluorophenyl)-1-N-[4-[(8-fluoro-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4c3N=Cc3cc(F)ccc3N4)cc2)CC1
InChIInChI=1S/C29H21F2N5O3/c30-18-1-4-20(5-2-18)34-27(37)29(12-13-29)28(38)35-21-6-8-22(9-7-21)39-24-11-14-32-26-25(24)33-16-17-15-19(31)3-10-23(17)36-26/h1-11,14-16H,12-13H2,(H,32,36)(H,34,37)(H,35,38)
InChIKeyYIBQLHSJSNIGNT-UHFFFAOYSA-N
MW525.52 g/mol
LogP6.32
Rot. Bonds6

About 1-N'-(4-fluorophenyl)-1-N-[4-[(8-fluoro-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-[4-[(8-fluoro-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 73386914) has the molecular formula C29H21F2N5O3 and a molecular weight of 525.52 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[(8-fluoro-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(4-fluorophenyl)-1-N-[4-[(8-fluoro-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide
PubChem CID73386914
Molecular FormulaC29H21F2N5O3
Molecular Weight525.52 g/mol
Exact Mass525.16
IUPAC Name1-N'-(4-fluorophenyl)-1-N-[4-[(8-fluoro-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4c3N=Cc3cc(F)ccc3N4)cc2)CC1
InChIInChI=1S/C29H21F2N5O3/c30-18-1-4-20(5-2-18)34-27(37)29(12-13-29)28(38)35-21-6-8-22(9-7-21)39-24-11-14-32-26-25(24)33-16-17-15-19(31)3-10-23(17)36-26/h1-11,14-16H,12-13H2,(H,32,36)(H,34,37)(H,35,38)
InChIKeyYIBQLHSJSNIGNT-UHFFFAOYSA-N
XLogP6.32
TPSA104.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.52
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-N'-(4-fluorophenyl)-1-N-[4-[(8-fluoro-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[(8-fluoro-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[(8-fluoro-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide (CID 73386914) is 1-N'-(4-fluorophenyl)-1-N-[4-[(8-fluoro-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-[(8-fluoro-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[(8-fluoro-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide is O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4c3N=Cc3cc(F)ccc3N4)cc2)CC1.
What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[(8-fluoro-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is YIBQLHSJSNIGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N5O3/c30-18-1-4-20(5-2-18)34-27(37)29(12-13-29)28(38)35-21-6-8-22(9-7-21)39-24-11-14-32-26-25(24)33-16-17-15-19(31)3-10-23(17)36-26/h1-11,14-16H,12-13H2,(H,32,36)(H,34,37)(H,35,38).
What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-[(8-fluoro-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide?
1-N'-(4-fluorophenyl)-1-N-[4-[(8-fluoro-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 525.52 g/mol, XLogP of 6.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(4-fluorophenyl)-1-N-[4-[(8-fluoro-11H-pyrido[2,3-b][1,4]benzodiazepin-4-yl)oxy]phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 73386914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).