(2S)-2-[1-[[3-(difluoromethyl)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

C35H32F2N2O5 — CID 71626599

IUPAC(2S)-2-[1-[[3-(difluoromethyl)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)n2Cc2cccc(C(F)F)c2)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H32F2N2O5/c1-19-16-25-23(9-11-27(40)39(25)18-20-6-5-7-22(17-20)33(36)37)30(28(19)32(34(41)42)44-35(2,3)4)24-8-10-26-29-21(13-15-43-26)12-14-38-31(24)29/h5-12,14,16-17,32-33H,13,15,18H2,1-4H3,(H,41,42)/t32-/m0/s1
InChIKeyCOPNLYDUMRNFRH-YTTGMZPUSA-N
MW598.65 g/mol
LogP7.39
Rot. Bonds7

About (2S)-2-[1-[[3-(difluoromethyl)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-(difluoromethyl)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 71626599) has the molecular formula C35H32F2N2O5 and a molecular weight of 598.65 g/mol. Its IUPAC name is (2S)-2-[1-[[3-(difluoromethyl)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-(difluoromethyl)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 CID71626599
Molecular FormulaC35H32F2N2O5
Molecular Weight598.65 g/mol
Exact Mass598.23
IUPAC Name(2S)-2-[1-[[3-(difluoromethyl)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)n2Cc2cccc(C(F)F)c2)c(-c2ccc3c4c(ccnc24)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C35H32F2N2O5/c1-19-16-25-23(9-11-27(40)39(25)18-20-6-5-7-22(17-20)33(36)37)30(28(19)32(34(41)42)44-35(2,3)4)24-8-10-26-29-21(13-15-43-26)12-14-38-31(24)29/h5-12,14,16-17,32-33H,13,15,18H2,1-4H3,(H,41,42)/t32-/m0/s1
InChIKeyCOPNLYDUMRNFRH-YTTGMZPUSA-N
XLogP7.39
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.65
LogP ≤ 57.39
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-(difluoromethyl)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-(difluoromethyl)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-(difluoromethyl)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 71626599) is (2S)-2-[1-[[3-(difluoromethyl)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-(difluoromethyl)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-(difluoromethyl)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)n2Cc2cccc(C(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-(difluoromethyl)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 COPNLYDUMRNFRH-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H32F2N2O5/c1-19-16-25-23(9-11-27(40)39(25)18-20-6-5-7-22(17-20)33(36)37)30(28(19)32(34(41)42)44-35(2,3)4)24-8-10-26-29-21(13-15-43-26)12-14-38-31(24)29/h5-12,14,16-17,32-33H,13,15,18H2,1-4H3,(H,41,42)/t32-/m0/s1.
What are the key properties of (2S)-2-[1-[[3-(difluoromethyl)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-(difluoromethyl)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 598.65 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[[3-(difluoromethyl)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 71626599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).