(12S)-7-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-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

C35H33ClFN3O5 — CID 137496221

IUPAC(12S)-7-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-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
SMILESO=C1NCCCC[C@@H](C(=O)O)NCc2cc(Cl)c(O[C@H]3CCc4c(-c5ccccc5F)cccc43)cc2OCc2cncc1c2
InChIInChI=1S/C35H33ClFN3O5/c36-28-15-22-19-40-30(35(42)43)10-3-4-13-39-34(41)23-14-21(17-38-18-23)20-44-32(22)16-33(28)45-31-12-11-25-24(7-5-8-27(25)31)26-6-1-2-9-29(26)37/h1-2,5-9,14-18,30-31,40H,3-4,10-13,19-20H2,(H,39,41)(H,42,43)/t30-,31-/m0/s1
InChIKeyDAYMDSLCYJUDNX-CONSDPRKSA-N
MW630.12 g/mol
LogP6.64
Rot. Bonds4

About (12S)-7-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-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-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-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 137496221) has the molecular formula C35H33ClFN3O5 and a molecular weight of 630.12 g/mol. Its IUPAC name is (12S)-7-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-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-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-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 CID137496221
Molecular FormulaC35H33ClFN3O5
Molecular Weight630.12 g/mol
Exact Mass629.21
IUPAC Name(12S)-7-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-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
SMILESO=C1NCCCC[C@@H](C(=O)O)NCc2cc(Cl)c(O[C@H]3CCc4c(-c5ccccc5F)cccc43)cc2OCc2cncc1c2
InChIInChI=1S/C35H33ClFN3O5/c36-28-15-22-19-40-30(35(42)43)10-3-4-13-39-34(41)23-14-21(17-38-18-23)20-44-32(22)16-33(28)45-31-12-11-25-24(7-5-8-27(25)31)26-6-1-2-9-29(26)37/h1-2,5-9,14-18,30-31,40H,3-4,10-13,19-20H2,(H,39,41)(H,42,43)/t30-,31-/m0/s1
InChIKeyDAYMDSLCYJUDNX-CONSDPRKSA-N
XLogP6.64
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.12
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (12S)-7-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-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-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-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-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-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 137496221) is (12S)-7-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-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-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-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-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-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 O=C1NCCCC[C@@H](C(=O)O)NCc2cc(Cl)c(O[C@H]3CCc4c(-c5ccccc5F)cccc43)cc2OCc2cncc1c2.
What is the InChIKey of (12S)-7-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-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 DAYMDSLCYJUDNX-CONSDPRKSA-N. The full InChI is InChI=1S/C35H33ClFN3O5/c36-28-15-22-19-40-30(35(42)43)10-3-4-13-39-34(41)23-14-21(17-38-18-23)20-44-32(22)16-33(28)45-31-12-11-25-24(7-5-8-27(25)31)26-6-1-2-9-29(26)37/h1-2,5-9,14-18,30-31,40H,3-4,10-13,19-20H2,(H,39,41)(H,42,43)/t30-,31-/m0/s1.
What are the key properties of (12S)-7-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-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-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-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 630.12 g/mol, XLogP of 6.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-7-chloro-6-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-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 137496221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).