(12S)-7-chloro-6-[[3-(2-fluoro-3-methoxyphenyl)-2-methylphenyl]methoxy]-18-oxo-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaene-12-carboxylic acid

C35H35ClFN3O6 — CID 137496236

IUPAC(12S)-7-chloro-6-[[3-(2-fluoro-3-methoxyphenyl)-2-methylphenyl]methoxy]-18-oxo-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaene-12-carboxylic acid
SMILESCOc1cccc(-c2cccc(COc3cc4c(cc3Cl)CN[C@H](C(=O)O)CCCCNC(=O)c3cncc(c3)CO4)c2C)c1F
InChIInChI=1S/C35H35ClFN3O6/c1-21-23(7-5-8-26(21)27-9-6-11-30(44-2)33(27)37)20-46-32-15-31-24(14-28(32)36)18-40-29(35(42)43)10-3-4-12-39-34(41)25-13-22(19-45-31)16-38-17-25/h5-9,11,13-17,29,40H,3-4,10,12,18-20H2,1-2H3,(H,39,41)(H,42,43)/t29-/m0/s1
InChIKeyBECBSMJYWFIHDN-LJAQVGFWSA-N
MW648.13 g/mol
LogP6.47
Rot. Bonds6

About (12S)-7-chloro-6-[[3-(2-fluoro-3-methoxyphenyl)-2-methylphenyl]methoxy]-18-oxo-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaene-12-carboxylic acid

(12S)-7-chloro-6-[[3-(2-fluoro-3-methoxyphenyl)-2-methylphenyl]methoxy]-18-oxo-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaene-12-carboxylic acid (PubChem CID 137496236) has the molecular formula C35H35ClFN3O6 and a molecular weight of 648.13 g/mol. Its IUPAC name is (12S)-7-chloro-6-[[3-(2-fluoro-3-methoxyphenyl)-2-methylphenyl]methoxy]-18-oxo-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaene-12-carboxylic acid.

Molecular Properties

Compound Name(12S)-7-chloro-6-[[3-(2-fluoro-3-methoxyphenyl)-2-methylphenyl]methoxy]-18-oxo-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaene-12-carboxylic acid
PubChem CID137496236
Molecular FormulaC35H35ClFN3O6
Molecular Weight648.13 g/mol
Exact Mass647.22
IUPAC Name(12S)-7-chloro-6-[[3-(2-fluoro-3-methoxyphenyl)-2-methylphenyl]methoxy]-18-oxo-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaene-12-carboxylic acid
SMILESCOc1cccc(-c2cccc(COc3cc4c(cc3Cl)CN[C@H](C(=O)O)CCCCNC(=O)c3cncc(c3)CO4)c2C)c1F
InChIInChI=1S/C35H35ClFN3O6/c1-21-23(7-5-8-26(21)27-9-6-11-30(44-2)33(27)37)20-46-32-15-31-24(14-28(32)36)18-40-29(35(42)43)10-3-4-12-39-34(41)25-13-22(19-45-31)16-38-17-25/h5-9,11,13-17,29,40H,3-4,10,12,18-20H2,1-2H3,(H,39,41)(H,42,43)/t29-/m0/s1
InChIKeyBECBSMJYWFIHDN-LJAQVGFWSA-N
XLogP6.47
TPSA119.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.13
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (12S)-7-chloro-6-[[3-(2-fluoro-3-methoxyphenyl)-2-methylphenyl]methoxy]-18-oxo-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaene-12-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-7-chloro-6-[[3-(2-fluoro-3-methoxyphenyl)-2-methylphenyl]methoxy]-18-oxo-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaene-12-carboxylic acid?
The IUPAC name of (12S)-7-chloro-6-[[3-(2-fluoro-3-methoxyphenyl)-2-methylphenyl]methoxy]-18-oxo-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaene-12-carboxylic acid (CID 137496236) is (12S)-7-chloro-6-[[3-(2-fluoro-3-methoxyphenyl)-2-methylphenyl]methoxy]-18-oxo-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaene-12-carboxylic acid.
What is the SMILES notation for (12S)-7-chloro-6-[[3-(2-fluoro-3-methoxyphenyl)-2-methylphenyl]methoxy]-18-oxo-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaene-12-carboxylic acid?
The canonical SMILES for (12S)-7-chloro-6-[[3-(2-fluoro-3-methoxyphenyl)-2-methylphenyl]methoxy]-18-oxo-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaene-12-carboxylic acid is COc1cccc(-c2cccc(COc3cc4c(cc3Cl)CN[C@H](C(=O)O)CCCCNC(=O)c3cncc(c3)CO4)c2C)c1F.
What is the InChIKey of (12S)-7-chloro-6-[[3-(2-fluoro-3-methoxyphenyl)-2-methylphenyl]methoxy]-18-oxo-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaene-12-carboxylic acid?
The InChIKey is BECBSMJYWFIHDN-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H35ClFN3O6/c1-21-23(7-5-8-26(21)27-9-6-11-30(44-2)33(27)37)20-46-32-15-31-24(14-28(32)36)18-40-29(35(42)43)10-3-4-12-39-34(41)25-13-22(19-45-31)16-38-17-25/h5-9,11,13-17,29,40H,3-4,10,12,18-20H2,1-2H3,(H,39,41)(H,42,43)/t29-/m0/s1.
What are the key properties of (12S)-7-chloro-6-[[3-(2-fluoro-3-methoxyphenyl)-2-methylphenyl]methoxy]-18-oxo-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaene-12-carboxylic acid?
(12S)-7-chloro-6-[[3-(2-fluoro-3-methoxyphenyl)-2-methylphenyl]methoxy]-18-oxo-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaene-12-carboxylic acid has a molecular weight of 648.13 g/mol, XLogP of 6.47, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-7-chloro-6-[[3-(2-fluoro-3-methoxyphenyl)-2-methylphenyl]methoxy]-18-oxo-3-oxa-11,17,21-triazatricyclo[17.3.1.04,9]tricosa-1(23),4,6,8,19,21-hexaene-12-carboxylic acid is sourced from PubChem (CID 137496236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).