(12S)-7-chloro-6-[[3-(2-fluorophenyl)-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

C34H33ClFN3O5 — CID 137496144

IUPAC(12S)-7-chloro-6-[[3-(2-fluorophenyl)-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
SMILESCc1c(COc2cc3c(cc2Cl)CN[C@H](C(=O)O)CCCCNC(=O)c2cncc(c2)CO3)cccc1-c1ccccc1F
InChIInChI=1S/C34H33ClFN3O5/c1-21-23(7-6-9-26(21)27-8-2-3-10-29(27)36)20-44-32-15-31-24(14-28(32)35)18-39-30(34(41)42)11-4-5-12-38-33(40)25-13-22(19-43-31)16-37-17-25/h2-3,6-10,13-17,30,39H,4-5,11-12,18-20H2,1H3,(H,38,40)(H,41,42)/t30-/m0/s1
InChIKeyPUIHQBSRISQLTD-PMERELPUSA-N
MW618.11 g/mol
LogP6.46
Rot. Bonds5

About (12S)-7-chloro-6-[[3-(2-fluorophenyl)-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-fluorophenyl)-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 137496144) has the molecular formula C34H33ClFN3O5 and a molecular weight of 618.11 g/mol. Its IUPAC name is (12S)-7-chloro-6-[[3-(2-fluorophenyl)-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-fluorophenyl)-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 CID137496144
Molecular FormulaC34H33ClFN3O5
Molecular Weight618.11 g/mol
Exact Mass617.21
IUPAC Name(12S)-7-chloro-6-[[3-(2-fluorophenyl)-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
SMILESCc1c(COc2cc3c(cc2Cl)CN[C@H](C(=O)O)CCCCNC(=O)c2cncc(c2)CO3)cccc1-c1ccccc1F
InChIInChI=1S/C34H33ClFN3O5/c1-21-23(7-6-9-26(21)27-8-2-3-10-29(27)36)20-44-32-15-31-24(14-28(32)35)18-39-30(34(41)42)11-4-5-12-38-33(40)25-13-22(19-43-31)16-37-17-25/h2-3,6-10,13-17,30,39H,4-5,11-12,18-20H2,1H3,(H,38,40)(H,41,42)/t30-/m0/s1
InChIKeyPUIHQBSRISQLTD-PMERELPUSA-N
XLogP6.46
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.11
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (12S)-7-chloro-6-[[3-(2-fluorophenyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (12S)-7-chloro-6-[[3-(2-fluorophenyl)-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-fluorophenyl)-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 137496144) is (12S)-7-chloro-6-[[3-(2-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-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 Cc1c(COc2cc3c(cc2Cl)CN[C@H](C(=O)O)CCCCNC(=O)c2cncc(c2)CO3)cccc1-c1ccccc1F.
What is the InChIKey of (12S)-7-chloro-6-[[3-(2-fluorophenyl)-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 PUIHQBSRISQLTD-PMERELPUSA-N. The full InChI is InChI=1S/C34H33ClFN3O5/c1-21-23(7-6-9-26(21)27-8-2-3-10-29(27)36)20-44-32-15-31-24(14-28(32)35)18-39-30(34(41)42)11-4-5-12-38-33(40)25-13-22(19-43-31)16-37-17-25/h2-3,6-10,13-17,30,39H,4-5,11-12,18-20H2,1H3,(H,38,40)(H,41,42)/t30-/m0/s1.
What are the key properties of (12S)-7-chloro-6-[[3-(2-fluorophenyl)-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-fluorophenyl)-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 618.11 g/mol, XLogP of 6.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-7-chloro-6-[[3-(2-fluorophenyl)-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 137496144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).