(12S)-7-chloro-6-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-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

C37H35ClFN3O7 — CID 137487027

IUPAC(12S)-7-chloro-6-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-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(-c5ccc6c(c5F)OCCO6)cccc43)cc2OCc2cncc1c2
InChIInChI=1S/C37H35ClFN3O7/c38-28-15-22-19-42-29(37(44)45)6-1-2-11-41-36(43)23-14-21(17-40-18-23)20-48-32(22)16-33(28)49-30-9-7-25-24(4-3-5-26(25)30)27-8-10-31-35(34(27)39)47-13-12-46-31/h3-5,8,10,14-18,29-30,42H,1-2,6-7,9,11-13,19-20H2,(H,41,43)(H,44,45)/t29-,30-/m0/s1
InChIKeyVNGPJVIVPGRSFQ-KYJUHHDHSA-N
MW688.15 g/mol
LogP6.41
Rot. Bonds4

About (12S)-7-chloro-6-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-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-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-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 137487027) has the molecular formula C37H35ClFN3O7 and a molecular weight of 688.15 g/mol. Its IUPAC name is (12S)-7-chloro-6-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-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-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-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 CID137487027
Molecular FormulaC37H35ClFN3O7
Molecular Weight688.15 g/mol
Exact Mass687.21
IUPAC Name(12S)-7-chloro-6-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-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(-c5ccc6c(c5F)OCCO6)cccc43)cc2OCc2cncc1c2
InChIInChI=1S/C37H35ClFN3O7/c38-28-15-22-19-42-29(37(44)45)6-1-2-11-41-36(43)23-14-21(17-40-18-23)20-48-32(22)16-33(28)49-30-9-7-25-24(4-3-5-26(25)30)27-8-10-31-35(34(27)39)47-13-12-46-31/h3-5,8,10,14-18,29-30,42H,1-2,6-7,9,11-13,19-20H2,(H,41,43)(H,44,45)/t29-,30-/m0/s1
InChIKeyVNGPJVIVPGRSFQ-KYJUHHDHSA-N
XLogP6.41
TPSA128.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.15
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (12S)-7-chloro-6-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-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-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-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-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-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 137487027) is (12S)-7-chloro-6-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-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-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-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-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-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(-c5ccc6c(c5F)OCCO6)cccc43)cc2OCc2cncc1c2.
What is the InChIKey of (12S)-7-chloro-6-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-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 VNGPJVIVPGRSFQ-KYJUHHDHSA-N. The full InChI is InChI=1S/C37H35ClFN3O7/c38-28-15-22-19-42-29(37(44)45)6-1-2-11-41-36(43)23-14-21(17-40-18-23)20-48-32(22)16-33(28)49-30-9-7-25-24(4-3-5-26(25)30)27-8-10-31-35(34(27)39)47-13-12-46-31/h3-5,8,10,14-18,29-30,42H,1-2,6-7,9,11-13,19-20H2,(H,41,43)(H,44,45)/t29-,30-/m0/s1.
What are the key properties of (12S)-7-chloro-6-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-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-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-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 688.15 g/mol, XLogP of 6.41, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-7-chloro-6-[[(1S)-4-(5-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)-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 137487027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).