4-fluoro-N-[2-[(4-fluorobenzoyl)amino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]benzamide

C40H26F2N4O2 — CID 3993300

IUPAC4-fluoro-N-[2-[(4-fluorobenzoyl)amino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)/C(c1ccccc1)=N\c1ccc(NC(=O)c3ccc(F)cc3)cc1/C(c1ccccc1)=N\2)c1ccc(F)cc1
InChIInChI=1S/C40H26F2N4O2/c41-29-15-11-27(12-16-29)39(47)43-31-19-21-35-33(23-31)37(25-7-3-1-4-8-25)45-36-22-20-32(44-40(48)28-13-17-30(42)18-14-28)24-34(36)38(46-35)26-9-5-2-6-10-26/h1-24H,(H,43,47)(H,44,48)/b37-33-,38-34-,45-36-,45-37-,46-35-,46-38-
InChIKeyKHTXMCCCKSADIU-JPWRMZJDSA-N
MW632.67 g/mol
LogP9.12
Rot. Bonds6

About 4-fluoro-N-[2-[(4-fluorobenzoyl)amino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]benzamide

4-fluoro-N-[2-[(4-fluorobenzoyl)amino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]benzamide (PubChem CID 3993300) has the molecular formula C40H26F2N4O2 and a molecular weight of 632.67 g/mol. Its IUPAC name is 4-fluoro-N-[2-[(4-fluorobenzoyl)amino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[(4-fluorobenzoyl)amino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]benzamide
PubChem CID3993300
Molecular FormulaC40H26F2N4O2
Molecular Weight632.67 g/mol
Exact Mass632.20
IUPAC Name4-fluoro-N-[2-[(4-fluorobenzoyl)amino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]benzamide
SMILESO=C(Nc1ccc2c(c1)/C(c1ccccc1)=N\c1ccc(NC(=O)c3ccc(F)cc3)cc1/C(c1ccccc1)=N\2)c1ccc(F)cc1
InChIInChI=1S/C40H26F2N4O2/c41-29-15-11-27(12-16-29)39(47)43-31-19-21-35-33(23-31)37(25-7-3-1-4-8-25)45-36-22-20-32(44-40(48)28-13-17-30(42)18-14-28)24-34(36)38(46-35)26-9-5-2-6-10-26/h1-24H,(H,43,47)(H,44,48)/b37-33-,38-34-,45-36-,45-37-,46-35-,46-38-
InChIKeyKHTXMCCCKSADIU-JPWRMZJDSA-N
XLogP9.12
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.67
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzoyl-N-(4-fluorophenyl)benzamide
CID 2315903
N-(7-acetamido-6,12-diphenylbenzo[c][1,5]benzodiazocin-2-yl)acetamide
CID 23638157
N-(1,3-dioxoisoindol-5-yl)-4-phenylbenzamide
CID 2953655
4-[3-[(4-fluorobenzoyl)amino]phenyl]-N-hydroxybenzamide
CID 10308934
4-(4-fluorophenyl)-N-pyridin-4-ylbenzamide
CID 135137810
1-N-(4-fluorophenyl)-4-N-(3-methylphenyl)benzene-1,4-dicarboxamide
CID 109049357
4-fluoro-N-(1,3,4-trioxoisoquinolin-6-yl)benzamide
CID 58662519
N-(4-fluorophenyl)-4-[(4-phenylphenyl)sulfonylamino]benzamide
CID 46386313
N-naphthalen-2-yl-4-phenylbenzamide
CID 1228216
N-(6-bromo-3-pyridinyl)-4-fluorobenzamide
CID 44602373
N-[3-(4-fluorophenyl)-2,3-dihydro-1H-indazol-5-yl]-4-phenylbenzamide
CID 67564592
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]benzamide
CID 746929

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[(4-fluorobenzoyl)amino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]benzamide?
The IUPAC name of 4-fluoro-N-[2-[(4-fluorobenzoyl)amino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]benzamide (CID 3993300) is 4-fluoro-N-[2-[(4-fluorobenzoyl)amino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-[(4-fluorobenzoyl)amino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-[(4-fluorobenzoyl)amino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]benzamide is O=C(Nc1ccc2c(c1)/C(c1ccccc1)=N\c1ccc(NC(=O)c3ccc(F)cc3)cc1/C(c1ccccc1)=N\2)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[2-[(4-fluorobenzoyl)amino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]benzamide?
The InChIKey is KHTXMCCCKSADIU-JPWRMZJDSA-N. The full InChI is InChI=1S/C40H26F2N4O2/c41-29-15-11-27(12-16-29)39(47)43-31-19-21-35-33(23-31)37(25-7-3-1-4-8-25)45-36-22-20-32(44-40(48)28-13-17-30(42)18-14-28)24-34(36)38(46-35)26-9-5-2-6-10-26/h1-24H,(H,43,47)(H,44,48)/b37-33-,38-34-,45-36-,45-37-,46-35-,46-38-.
What are the key properties of 4-fluoro-N-[2-[(4-fluorobenzoyl)amino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]benzamide?
4-fluoro-N-[2-[(4-fluorobenzoyl)amino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]benzamide has a molecular weight of 632.67 g/mol, XLogP of 9.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[(4-fluorobenzoyl)amino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]benzamide is sourced from PubChem (CID 3993300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).