(4S)-3-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one;formic acid

C29H30ClF3N4O4S — CID 175805444

IUPAC(4S)-3-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one;formic acid
SMILESO=C1OC[C@@H](C(F)(F)F)N1Cc1cc2nccc(-c3cc(Cl)cc4c3N([C@@H]3CNC5(CCC5)C3)CCC4)c2s1.O=CO
InChIInChI=1S/C28H28ClF3N4O2S.CH2O2/c29-17-9-16-3-1-8-35(18-12-27(34-13-18)5-2-6-27)24(16)21(10-17)20-4-7-33-22-11-19(39-25(20)22)14-36-23(28(30,31)32)15-38-26(36)37;2-1-3/h4,7,9-11,18,23,34H,1-3,5-6,8,12-15H2;1H,(H,2,3)/t18-,23-;/m0./s1
InChIKeyRLUSOIBAJXKYMJ-JCNFZFLDSA-N
MW623.10 g/mol
LogP6.24
Rot. Bonds4

About (4S)-3-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one;formic acid

(4S)-3-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one;formic acid (PubChem CID 175805444) has the molecular formula C29H30ClF3N4O4S and a molecular weight of 623.10 g/mol. Its IUPAC name is (4S)-3-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one;formic acid.

Molecular Properties

Compound Name(4S)-3-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one;formic acid
PubChem CID175805444
Molecular FormulaC29H30ClF3N4O4S
Molecular Weight623.10 g/mol
Exact Mass622.16
IUPAC Name(4S)-3-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one;formic acid
SMILESO=C1OC[C@@H](C(F)(F)F)N1Cc1cc2nccc(-c3cc(Cl)cc4c3N([C@@H]3CNC5(CCC5)C3)CCC4)c2s1.O=CO
InChIInChI=1S/C28H28ClF3N4O2S.CH2O2/c29-17-9-16-3-1-8-35(18-12-27(34-13-18)5-2-6-27)24(16)21(10-17)20-4-7-33-22-11-19(39-25(20)22)14-36-23(28(30,31)32)15-38-26(36)37;2-1-3/h4,7,9-11,18,23,34H,1-3,5-6,8,12-15H2;1H,(H,2,3)/t18-,23-;/m0./s1
InChIKeyRLUSOIBAJXKYMJ-JCNFZFLDSA-N
XLogP6.24
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.10
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S)-3-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one;formic acid?
The IUPAC name of (4S)-3-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one;formic acid (CID 175805444) is (4S)-3-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one;formic acid.
What is the SMILES notation for (4S)-3-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one;formic acid?
The canonical SMILES for (4S)-3-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one;formic acid is O=C1OC[C@@H](C(F)(F)F)N1Cc1cc2nccc(-c3cc(Cl)cc4c3N([C@@H]3CNC5(CCC5)C3)CCC4)c2s1.O=CO.
What is the InChIKey of (4S)-3-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one;formic acid?
The InChIKey is RLUSOIBAJXKYMJ-JCNFZFLDSA-N. The full InChI is InChI=1S/C28H28ClF3N4O2S.CH2O2/c29-17-9-16-3-1-8-35(18-12-27(34-13-18)5-2-6-27)24(16)21(10-17)20-4-7-33-22-11-19(39-25(20)22)14-36-23(28(30,31)32)15-38-26(36)37;2-1-3/h4,7,9-11,18,23,34H,1-3,5-6,8,12-15H2;1H,(H,2,3)/t18-,23-;/m0./s1.
What are the key properties of (4S)-3-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one;formic acid?
(4S)-3-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one;formic acid has a molecular weight of 623.10 g/mol, XLogP of 6.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[[7-[1-[(7S)-5-azaspiro[3.4]octan-7-yl]-6-chloro-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-(trifluoromethyl)-1,3-oxazolidin-2-one;formic acid is sourced from PubChem (CID 175805444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).