(2S)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C35H30F4N2O5 — CID 71626466

IUPAC(2S)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(ccc(=O)n2Cc2cc(F)cc(C(F)(F)F)c2)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H30F4N2O5/c1-18-13-25-23(6-8-27(42)41(25)17-19-14-21(35(37,38)39)16-22(36)15-19)30(28(18)32(33(43)44)46-34(2,3)4)24-5-7-26-29-20(10-12-45-26)9-11-40-31(24)29/h5-9,11,13-16,32H,10,12,17H2,1-4H3,(H,43,44)/t32-/m0/s1
InChIKeyREWZPNRSZRPYFR-YTTGMZPUSA-N
MW634.63 g/mol
LogP7.61
Rot. Bonds6

About (2S)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71626466) has the molecular formula C35H30F4N2O5 and a molecular weight of 634.63 g/mol. Its IUPAC name is (2S)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71626466
Molecular FormulaC35H30F4N2O5
Molecular Weight634.63 g/mol
Exact Mass634.21
IUPAC Name(2S)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2c(ccc(=O)n2Cc2cc(F)cc(C(F)(F)F)c2)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H30F4N2O5/c1-18-13-25-23(6-8-27(42)41(25)17-19-14-21(35(37,38)39)16-22(36)15-19)30(28(18)32(33(43)44)46-34(2,3)4)24-5-7-26-29-20(10-12-45-26)9-11-40-31(24)29/h5-9,11,13-16,32H,10,12,17H2,1-4H3,(H,43,44)/t32-/m0/s1
InChIKeyREWZPNRSZRPYFR-YTTGMZPUSA-N
XLogP7.61
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.63
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (2S)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71626466) is (2S)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2c(ccc(=O)n2Cc2cc(F)cc(C(F)(F)F)c2)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is REWZPNRSZRPYFR-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H30F4N2O5/c1-18-13-25-23(6-8-27(42)41(25)17-19-14-21(35(37,38)39)16-22(36)15-19)30(28(18)32(33(43)44)46-34(2,3)4)24-5-7-26-29-20(10-12-45-26)9-11-40-31(24)29/h5-9,11,13-16,32H,10,12,17H2,1-4H3,(H,43,44)/t32-/m0/s1.
What are the key properties of (2S)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 634.63 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-7-methyl-5-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)-2-oxoquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71626466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).