4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-pentylbenzamide

C27H31ClFN3O5 — CID 140534875

IUPAC4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-pentylbenzamide
SMILESCCCCCNC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1F
InChIInChI=1S/C27H31ClFN3O5/c1-2-3-4-12-31-26(35)19-6-5-17(14-22(19)29)15-32-25-18-11-13-30-16-27(20(18)7-8-21(25)28)36-23(33)9-10-24(34)37-27/h5-8,14,30,32H,2-4,9-13,15-16H2,1H3,(H,31,35)
InChIKeyGLRRFAPKOWEBHA-UHFFFAOYSA-N
MW532.01 g/mol
LogP4.19
Rot. Bonds8

About 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-pentylbenzamide

4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-pentylbenzamide (PubChem CID 140534875) has the molecular formula C27H31ClFN3O5 and a molecular weight of 532.01 g/mol. Its IUPAC name is 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-pentylbenzamide.

Molecular Properties

Compound Name4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-pentylbenzamide
PubChem CID140534875
Molecular FormulaC27H31ClFN3O5
Molecular Weight532.01 g/mol
Exact Mass531.19
IUPAC Name4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-pentylbenzamide
SMILESCCCCCNC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1F
InChIInChI=1S/C27H31ClFN3O5/c1-2-3-4-12-31-26(35)19-6-5-17(14-22(19)29)15-32-25-18-11-13-30-16-27(20(18)7-8-21(25)28)36-23(33)9-10-24(34)37-27/h5-8,14,30,32H,2-4,9-13,15-16H2,1H3,(H,31,35)
InChIKeyGLRRFAPKOWEBHA-UHFFFAOYSA-N
XLogP4.19
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.01
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-pentylbenzamide 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 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-pentylbenzamide?
The IUPAC name of 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-pentylbenzamide (CID 140534875) is 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-pentylbenzamide.
What is the SMILES notation for 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-pentylbenzamide?
The canonical SMILES for 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-pentylbenzamide is CCCCCNC(=O)c1ccc(CNc2c(Cl)ccc3c2CCNCC32OC(=O)CCC(=O)O2)cc1F.
What is the InChIKey of 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-pentylbenzamide?
The InChIKey is GLRRFAPKOWEBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN3O5/c1-2-3-4-12-31-26(35)19-6-5-17(14-22(19)29)15-32-25-18-11-13-30-16-27(20(18)7-8-21(25)28)36-23(33)9-10-24(34)37-27/h5-8,14,30,32H,2-4,9-13,15-16H2,1H3,(H,31,35).
What are the key properties of 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-pentylbenzamide?
4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-pentylbenzamide has a molecular weight of 532.01 g/mol, XLogP of 4.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8-chloro-4',7'-dioxospiro[1,2,3,4-tetrahydro-3-benzazepine-5,2'-1,3-dioxepane]-9-yl)amino]methyl]-2-fluoro-N-pentylbenzamide is sourced from PubChem (CID 140534875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).