1-N'-(4-fluorophenyl)-1-N-[4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]thiazepin-9-yloxy)phenyl]cyclopropane-1,1-dicarboxamide

C25H23FN4O3S — CID 118492479

IUPAC1-N'-(4-fluorophenyl)-1-N-[4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]thiazepin-9-yloxy)phenyl]cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4c3SCCCN4)cc2)CC1
InChIInChI=1S/C25H23FN4O3S/c26-16-2-4-17(5-3-16)29-23(31)25(11-12-25)24(32)30-18-6-8-19(9-7-18)33-20-10-14-28-22-21(20)34-15-1-13-27-22/h2-10,14H,1,11-13,15H2,(H,27,28)(H,29,31)(H,30,32)
InChIKeyFEJCAYGIXQVMAV-UHFFFAOYSA-N
MW478.55 g/mol
LogP5.28
Rot. Bonds6

About 1-N'-(4-fluorophenyl)-1-N-[4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]thiazepin-9-yloxy)phenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-[4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]thiazepin-9-yloxy)phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 118492479) has the molecular formula C25H23FN4O3S and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]thiazepin-9-yloxy)phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-(4-fluorophenyl)-1-N-[4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]thiazepin-9-yloxy)phenyl]cyclopropane-1,1-dicarboxamide
PubChem CID118492479
Molecular FormulaC25H23FN4O3S
Molecular Weight478.55 g/mol
Exact Mass478.15
IUPAC Name1-N'-(4-fluorophenyl)-1-N-[4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]thiazepin-9-yloxy)phenyl]cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4c3SCCCN4)cc2)CC1
InChIInChI=1S/C25H23FN4O3S/c26-16-2-4-17(5-3-16)29-23(31)25(11-12-25)24(32)30-18-6-8-19(9-7-18)33-20-10-14-28-22-21(20)34-15-1-13-27-22/h2-10,14H,1,11-13,15H2,(H,27,28)(H,29,31)(H,30,32)
InChIKeyFEJCAYGIXQVMAV-UHFFFAOYSA-N
XLogP5.28
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 55.28
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-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]thiazepin-9-yloxy)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

Related Compounds

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
1-N-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane
CID 153329922
methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate
CID 139350474
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;phosphoric acid
CID 122573028
4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-(methylamino)quinoline-6-carboxylic acid
CID 139350637
1-N-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-ylamino)phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 70931627
1-N'-(4-fluorophenyl)-1-N-[4-[7-(1H-imidazol-2-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 155369003
methyl N-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl]carbamate
CID 139350519
1-N'-(4-fluorophenyl)-1-N-(4-sulfanyloxyphenyl)cyclopropane-1,1-dicarboxamide
CID 144712460
1-N'-(4-fluorophenyl)-1-N-[4-[[2-[(2-methoxyphenyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
CID 70931630
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate
CID 142610293
1-N-[4-[(6-carbamoyl-7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139367674

Frequently Asked Questions

What is the IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]thiazepin-9-yloxy)phenyl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]thiazepin-9-yloxy)phenyl]cyclopropane-1,1-dicarboxamide (CID 118492479) is 1-N'-(4-fluorophenyl)-1-N-[4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]thiazepin-9-yloxy)phenyl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-(4-fluorophenyl)-1-N-[4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]thiazepin-9-yloxy)phenyl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]thiazepin-9-yloxy)phenyl]cyclopropane-1,1-dicarboxamide is O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4c3SCCCN4)cc2)CC1.
What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]thiazepin-9-yloxy)phenyl]cyclopropane-1,1-dicarboxamide?
The InChIKey is FEJCAYGIXQVMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3S/c26-16-2-4-17(5-3-16)29-23(31)25(11-12-25)24(32)30-18-6-8-19(9-7-18)33-20-10-14-28-22-21(20)34-15-1-13-27-22/h2-10,14H,1,11-13,15H2,(H,27,28)(H,29,31)(H,30,32).
What are the key properties of 1-N'-(4-fluorophenyl)-1-N-[4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]thiazepin-9-yloxy)phenyl]cyclopropane-1,1-dicarboxamide?
1-N'-(4-fluorophenyl)-1-N-[4-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]thiazepin-9-yloxy)phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 478.55 g/mol, XLogP of 5.28, 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-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]thiazepin-9-yloxy)phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 118492479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).