(11R)-11-methyl-4-(pyridin-2-ylmethyl)-12-(4,5,6-trifluoro-1H-indole-2-carbonyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C25H21F3N6O2 — CID 155366682

IUPAC(11R)-11-methyl-4-(pyridin-2-ylmethyl)-12-(4,5,6-trifluoro-1H-indole-2-carbonyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1cc2c(F)c(F)c(F)cc2[nH]1)C(=O)N(Cc1ccccn1)CC3
InChIInChI=1S/C25H21F3N6O2/c1-13-8-19-16(23-25(36)32(6-7-34(23)31-19)11-14-4-2-3-5-29-14)12-33(13)24(35)20-9-15-18(30-20)10-17(26)22(28)21(15)27/h2-5,9-10,13,30H,6-8,11-12H2,1H3/t13-/m1/s1
InChIKeyZOLGICULSYXPKJ-CYBMUJFWSA-N
MW494.48 g/mol
LogP3.42
Rot. Bonds3

About (11R)-11-methyl-4-(pyridin-2-ylmethyl)-12-(4,5,6-trifluoro-1H-indole-2-carbonyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(11R)-11-methyl-4-(pyridin-2-ylmethyl)-12-(4,5,6-trifluoro-1H-indole-2-carbonyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 155366682) has the molecular formula C25H21F3N6O2 and a molecular weight of 494.48 g/mol. Its IUPAC name is (11R)-11-methyl-4-(pyridin-2-ylmethyl)-12-(4,5,6-trifluoro-1H-indole-2-carbonyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

Compound Name(11R)-11-methyl-4-(pyridin-2-ylmethyl)-12-(4,5,6-trifluoro-1H-indole-2-carbonyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID155366682
Molecular FormulaC25H21F3N6O2
Molecular Weight494.48 g/mol
Exact Mass494.17
IUPAC Name(11R)-11-methyl-4-(pyridin-2-ylmethyl)-12-(4,5,6-trifluoro-1H-indole-2-carbonyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESC[C@@H]1Cc2nn3c(c2CN1C(=O)c1cc2c(F)c(F)c(F)cc2[nH]1)C(=O)N(Cc1ccccn1)CC3
InChIInChI=1S/C25H21F3N6O2/c1-13-8-19-16(23-25(36)32(6-7-34(23)31-19)11-14-4-2-3-5-29-14)12-33(13)24(35)20-9-15-18(30-20)10-17(26)22(28)21(15)27/h2-5,9-10,13,30H,6-8,11-12H2,1H3/t13-/m1/s1
InChIKeyZOLGICULSYXPKJ-CYBMUJFWSA-N
XLogP3.42
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11R)-11-methyl-4-(pyridin-2-ylmethyl)-12-(4,5,6-trifluoro-1H-indole-2-carbonyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The IUPAC name of (11R)-11-methyl-4-(pyridin-2-ylmethyl)-12-(4,5,6-trifluoro-1H-indole-2-carbonyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 155366682) is (11R)-11-methyl-4-(pyridin-2-ylmethyl)-12-(4,5,6-trifluoro-1H-indole-2-carbonyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.
What is the SMILES notation for (11R)-11-methyl-4-(pyridin-2-ylmethyl)-12-(4,5,6-trifluoro-1H-indole-2-carbonyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The canonical SMILES for (11R)-11-methyl-4-(pyridin-2-ylmethyl)-12-(4,5,6-trifluoro-1H-indole-2-carbonyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is C[C@@H]1Cc2nn3c(c2CN1C(=O)c1cc2c(F)c(F)c(F)cc2[nH]1)C(=O)N(Cc1ccccn1)CC3.
What is the InChIKey of (11R)-11-methyl-4-(pyridin-2-ylmethyl)-12-(4,5,6-trifluoro-1H-indole-2-carbonyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is ZOLGICULSYXPKJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H21F3N6O2/c1-13-8-19-16(23-25(36)32(6-7-34(23)31-19)11-14-4-2-3-5-29-14)12-33(13)24(35)20-9-15-18(30-20)10-17(26)22(28)21(15)27/h2-5,9-10,13,30H,6-8,11-12H2,1H3/t13-/m1/s1.
What are the key properties of (11R)-11-methyl-4-(pyridin-2-ylmethyl)-12-(4,5,6-trifluoro-1H-indole-2-carbonyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
(11R)-11-methyl-4-(pyridin-2-ylmethyl)-12-(4,5,6-trifluoro-1H-indole-2-carbonyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 494.48 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-11-methyl-4-(pyridin-2-ylmethyl)-12-(4,5,6-trifluoro-1H-indole-2-carbonyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 155366682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).