N-[5-[[14-[(2S)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]benzamide

C31H27FN2O5 — CID 71545362

IUPACN-[5-[[14-[(2S)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]benzamide
SMILESO=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OC[C@@H](O)CO)cc2C3=O)ccc1F)c1ccccc1
InChIInChI=1S/C31H27FN2O5/c32-28-13-10-23(15-29(28)34-31(38)20-4-2-1-3-5-20)33-22-9-12-26-21(14-22)7-6-19-8-11-25(16-27(19)30(26)37)39-18-24(36)17-35/h1-5,8-16,24,33,35-36H,6-7,17-18H2,(H,34,38)/t24-/m0/s1
InChIKeyZPBRNNLSMHDHFY-DEOSSOPVSA-N
MW526.56 g/mol
LogP4.88
Rot. Bonds8

About N-[5-[[14-[(2S)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]benzamide

N-[5-[[14-[(2S)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]benzamide (PubChem CID 71545362) has the molecular formula C31H27FN2O5 and a molecular weight of 526.56 g/mol. Its IUPAC name is N-[5-[[14-[(2S)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]benzamide.

Molecular Properties

Compound NameN-[5-[[14-[(2S)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]benzamide
PubChem CID71545362
Molecular FormulaC31H27FN2O5
Molecular Weight526.56 g/mol
Exact Mass526.19
IUPAC NameN-[5-[[14-[(2S)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]benzamide
SMILESO=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OC[C@@H](O)CO)cc2C3=O)ccc1F)c1ccccc1
InChIInChI=1S/C31H27FN2O5/c32-28-13-10-23(15-29(28)34-31(38)20-4-2-1-3-5-20)33-22-9-12-26-21(14-22)7-6-19-8-11-25(16-27(19)30(26)37)39-18-24(36)17-35/h1-5,8-16,24,33,35-36H,6-7,17-18H2,(H,34,38)/t24-/m0/s1
InChIKeyZPBRNNLSMHDHFY-DEOSSOPVSA-N
XLogP4.88
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[5-[[14-[(2S)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]benzamide with MolForge

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Related Compounds

N-{5-[(7-{[(2r)-2,3-Dihydroxypropyl]oxy}-5-Oxo-10,11-Dihydro-5h-Dibenzo[a,D][7]annulen-2-Yl)amino]-2-Fluorophenyl}benzamide
CID 70678406
Skepinone-L
CID 45279963
2-(2,4-Difluoroanilino)-7-methoxy-10,11-dihydrodibenzo[a,d]-cyclohepten-5-one
CID 45280412
13-(4-Fluoro-3-methylanilino)-5-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 45280468
(S)-2-(2,4-Difluorophenylamino)-8-(2,2-dimethyl-[1,3]dioxolan-4-ylmethoxy)-10,11-dihydrodibenzo[a,d]cyclohepten-5-one
CID 45280584
N-[2-fluoro-5-[[14-(2-morpholin-4-ylethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide
CID 71545361
N-[2,4-difluoro-5-[[14-(2-morpholin-4-ylethoxy)-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]phenyl]benzamide
CID 71545682
13-[2,4-difluoro-5-[(3-methoxybenzoyl)amino]anilino]-N-methyl-2-oxotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxamide
CID 137632201
2-(2,4-Difluoroanilino)-7-(3-hydroxy-propoxy)-10,11-dihydrodibenzo[a,d]-cyclohepten-5-one
CID 45256216
2-[(2,4-Difluorophenyl)amino]-7-[(2S)-2,3-dihydroxypropoxy]-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-one
CID 45279912
13-(2-aminoanilino)-5-[(2S)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 45279964
13-(2-aminoanilino)-5-[(2R)-2,3-dihydroxypropoxy]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one
CID 45279965

Frequently Asked Questions

What is the IUPAC name of N-[5-[[14-[(2S)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]benzamide?
The IUPAC name of N-[5-[[14-[(2S)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]benzamide (CID 71545362) is N-[5-[[14-[(2S)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]benzamide.
What is the SMILES notation for N-[5-[[14-[(2S)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]benzamide?
The canonical SMILES for N-[5-[[14-[(2S)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]benzamide is O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OC[C@@H](O)CO)cc2C3=O)ccc1F)c1ccccc1.
What is the InChIKey of N-[5-[[14-[(2S)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]benzamide?
The InChIKey is ZPBRNNLSMHDHFY-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H27FN2O5/c32-28-13-10-23(15-29(28)34-31(38)20-4-2-1-3-5-20)33-22-9-12-26-21(14-22)7-6-19-8-11-25(16-27(19)30(26)37)39-18-24(36)17-35/h1-5,8-16,24,33,35-36H,6-7,17-18H2,(H,34,38)/t24-/m0/s1.
What are the key properties of N-[5-[[14-[(2S)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]benzamide?
N-[5-[[14-[(2S)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]benzamide has a molecular weight of 526.56 g/mol, XLogP of 4.88, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[14-[(2S)-2,3-dihydroxypropoxy]-2-oxo-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]amino]-2-fluorophenyl]benzamide is sourced from PubChem (CID 71545362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).