[(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-(3-acetylphenyl)carbamate

C29H27F2N3O3 — CID 51347002

IUPAC[(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-(3-acetylphenyl)carbamate
SMILESCC(=O)c1cccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)c1
InChIInChI=1S/C29H27F2N3O3/c1-15-23-22(14-21(30)24(25(23)31)20-10-6-7-17-11-12-32-26(17)20)34-29(3,4)27(15)37-28(36)33-19-9-5-8-18(13-19)16(2)35/h5-15,27,32,34H,1-4H3,(H,33,36)/t15-,27+/m0/s1
InChIKeyZRFGZMFRRNHMLW-KUNJGFBQSA-N
MW503.55 g/mol
LogP7.24
Rot. Bonds4

About [(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-(3-acetylphenyl)carbamate

[(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-(3-acetylphenyl)carbamate (PubChem CID 51347002) has the molecular formula C29H27F2N3O3 and a molecular weight of 503.55 g/mol. Its IUPAC name is [(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-(3-acetylphenyl)carbamate.

Molecular Properties

Compound Name[(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-(3-acetylphenyl)carbamate
PubChem CID51347002
Molecular FormulaC29H27F2N3O3
Molecular Weight503.55 g/mol
Exact Mass503.20
IUPAC Name[(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-(3-acetylphenyl)carbamate
SMILESCC(=O)c1cccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)c1
InChIInChI=1S/C29H27F2N3O3/c1-15-23-22(14-21(30)24(25(23)31)20-10-6-7-17-11-12-32-26(17)20)34-29(3,4)27(15)37-28(36)33-19-9-5-8-18(13-19)16(2)35/h5-15,27,32,34H,1-4H3,(H,33,36)/t15-,27+/m0/s1
InChIKeyZRFGZMFRRNHMLW-KUNJGFBQSA-N
XLogP7.24
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-(3-acetylphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-(3-acetylphenyl)carbamate?
The IUPAC name of [(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-(3-acetylphenyl)carbamate (CID 51347002) is [(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-(3-acetylphenyl)carbamate.
What is the SMILES notation for [(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-(3-acetylphenyl)carbamate?
The canonical SMILES for [(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-(3-acetylphenyl)carbamate is CC(=O)c1cccc(NC(=O)O[C@@H]2[C@@H](C)c3c(cc(F)c(-c4cccc5cc[nH]c45)c3F)NC2(C)C)c1.
What is the InChIKey of [(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-(3-acetylphenyl)carbamate?
The InChIKey is ZRFGZMFRRNHMLW-KUNJGFBQSA-N. The full InChI is InChI=1S/C29H27F2N3O3/c1-15-23-22(14-21(30)24(25(23)31)20-10-6-7-17-11-12-32-26(17)20)34-29(3,4)27(15)37-28(36)33-19-9-5-8-18(13-19)16(2)35/h5-15,27,32,34H,1-4H3,(H,33,36)/t15-,27+/m0/s1.
What are the key properties of [(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-(3-acetylphenyl)carbamate?
[(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-(3-acetylphenyl)carbamate has a molecular weight of 503.55 g/mol, XLogP of 7.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-yl] N-(3-acetylphenyl)carbamate is sourced from PubChem (CID 51347002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).