(11R)-12-[4-(difluoromethyl)-5-fluoro-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C26H23F3N6O2 — CID 155366449

IUPAC(11R)-12-[4-(difluoromethyl)-5-fluoro-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1cc2c(C(F)F)c(F)ccc2[nH]1)C(=O)N(Cc1ccccn1)CC3
InChIInChI=1S/C26H23F3N6O2/c1-14-10-20-17(23-26(37)33(8-9-35(23)32-20)12-15-4-2-3-7-30-15)13-34(14)25(36)21-11-16-19(31-21)6-5-18(27)22(16)24(28)29/h2-7,11,14,24,31H,8-10,12-13H2,1H3/t14-/m1/s1
InChIKeyLTDABJRQKSZNJH-CQSZACIVSA-N
MW508.50 g/mol
LogP4.08
Rot. Bonds4

About (11R)-12-[4-(difluoromethyl)-5-fluoro-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(11R)-12-[4-(difluoromethyl)-5-fluoro-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 155366449) has the molecular formula C26H23F3N6O2 and a molecular weight of 508.50 g/mol. Its IUPAC name is (11R)-12-[4-(difluoromethyl)-5-fluoro-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

Compound Name(11R)-12-[4-(difluoromethyl)-5-fluoro-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID155366449
Molecular FormulaC26H23F3N6O2
Molecular Weight508.50 g/mol
Exact Mass508.18
IUPAC Name(11R)-12-[4-(difluoromethyl)-5-fluoro-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1cc2c(C(F)F)c(F)ccc2[nH]1)C(=O)N(Cc1ccccn1)CC3
InChIInChI=1S/C26H23F3N6O2/c1-14-10-20-17(23-26(37)33(8-9-35(23)32-20)12-15-4-2-3-7-30-15)13-34(14)25(36)21-11-16-19(31-21)6-5-18(27)22(16)24(28)29/h2-7,11,14,24,31H,8-10,12-13H2,1H3/t14-/m1/s1
InChIKeyLTDABJRQKSZNJH-CQSZACIVSA-N
XLogP4.08
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (11R)-12-[4-(difluoromethyl)-5-fluoro-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-12-[4-(difluoromethyl)-5-fluoro-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The IUPAC name of (11R)-12-[4-(difluoromethyl)-5-fluoro-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 155366449) is (11R)-12-[4-(difluoromethyl)-5-fluoro-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.
What is the SMILES notation for (11R)-12-[4-(difluoromethyl)-5-fluoro-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The canonical SMILES for (11R)-12-[4-(difluoromethyl)-5-fluoro-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is C[C@@H]1Cc2nn3c(c2CN1C(=O)c1cc2c(C(F)F)c(F)ccc2[nH]1)C(=O)N(Cc1ccccn1)CC3.
What is the InChIKey of (11R)-12-[4-(difluoromethyl)-5-fluoro-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is LTDABJRQKSZNJH-CQSZACIVSA-N. The full InChI is InChI=1S/C26H23F3N6O2/c1-14-10-20-17(23-26(37)33(8-9-35(23)32-20)12-15-4-2-3-7-30-15)13-34(14)25(36)21-11-16-19(31-21)6-5-18(27)22(16)24(28)29/h2-7,11,14,24,31H,8-10,12-13H2,1H3/t14-/m1/s1.
What are the key properties of (11R)-12-[4-(difluoromethyl)-5-fluoro-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
(11R)-12-[4-(difluoromethyl)-5-fluoro-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 508.50 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-[4-(difluoromethyl)-5-fluoro-1H-indole-2-carbonyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 155366449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).