N-[5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3,4,5-trimethoxybenzamide

C38H39FN4O6 — CID 99692564

IUPACN-[5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2cc(C(=O)N3c4ccc(F)cc4CC[C@@H]3C)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC
InChIInChI=1S/C38H39FN4O6/c1-22-8-9-24-15-28(39)11-13-31(24)43(22)38(46)25-10-12-32(41-19-23-14-27(21-41)30-6-5-7-35(44)42(30)20-23)29(16-25)40-37(45)26-17-33(47-2)36(49-4)34(18-26)48-3/h5-7,10-13,15-18,22-23,27H,8-9,14,19-21H2,1-4H3,(H,40,45)/t22-,23+,27-/m0/s1
InChIKeyJLXPLVVMSCHZKE-OBTVHEKISA-N
MW666.75 g/mol
LogP5.87
Rot. Bonds7

About N-[5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3,4,5-trimethoxybenzamide

N-[5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3,4,5-trimethoxybenzamide (PubChem CID 99692564) has the molecular formula C38H39FN4O6 and a molecular weight of 666.75 g/mol. Its IUPAC name is N-[5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3,4,5-trimethoxybenzamide
PubChem CID99692564
Molecular FormulaC38H39FN4O6
Molecular Weight666.75 g/mol
Exact Mass666.29
IUPAC NameN-[5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2cc(C(=O)N3c4ccc(F)cc4CC[C@@H]3C)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC
InChIInChI=1S/C38H39FN4O6/c1-22-8-9-24-15-28(39)11-13-31(24)43(22)38(46)25-10-12-32(41-19-23-14-27(21-41)30-6-5-7-35(44)42(30)20-23)29(16-25)40-37(45)26-17-33(47-2)36(49-4)34(18-26)48-3/h5-7,10-13,15-18,22-23,27H,8-9,14,19-21H2,1-4H3,(H,40,45)/t22-,23+,27-/m0/s1
InChIKeyJLXPLVVMSCHZKE-OBTVHEKISA-N
XLogP5.87
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.75
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3,4,5-trimethoxybenzamide with MolForge

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Related Compounds

3-[(4-fluorobenzoyl)amino]-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-N-(3,4,5-trimethoxyphenyl)benzamide
CID 98350979
3,4,5-trimethoxy-N-[2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-5-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 5185310
N-[5-(4-acetylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,4,5-trimethoxybenzamide
CID 46370887
methyl 2-[[3-[(4-fluorobenzoyl)amino]-4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzoyl]amino]benzoate
CID 3344776
N-[5-[2-(cyclohexen-1-yl)ethylcarbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,4,5-trimethoxybenzamide
CID 23936784
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide
CID 23853655
N-[5-[(2-methoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide
CID 5057311
4-methoxy-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide
CID 94850737
N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2,6-difluorobenzamide
CID 46371141
4-fluoro-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide
CID 3702103
4-tert-butyl-N-[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide
CID 15995440
N-[5-(4-ethylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,5-dimethoxybenzamide
CID 6616600

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3,4,5-trimethoxybenzamide (CID 99692564) is N-[5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2cc(C(=O)N3c4ccc(F)cc4CC[C@@H]3C)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(OC)c1OC.
What is the InChIKey of N-[5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3,4,5-trimethoxybenzamide?
The InChIKey is JLXPLVVMSCHZKE-OBTVHEKISA-N. The full InChI is InChI=1S/C38H39FN4O6/c1-22-8-9-24-15-28(39)11-13-31(24)43(22)38(46)25-10-12-32(41-19-23-14-27(21-41)30-6-5-7-35(44)42(30)20-23)29(16-25)40-37(45)26-17-33(47-2)36(49-4)34(18-26)48-3/h5-7,10-13,15-18,22-23,27H,8-9,14,19-21H2,1-4H3,(H,40,45)/t22-,23+,27-/m0/s1.
What are the key properties of N-[5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3,4,5-trimethoxybenzamide?
N-[5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3,4,5-trimethoxybenzamide has a molecular weight of 666.75 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 99692564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).