(11R)-12-(4,5-difluoro-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

C25H22F2N6O2 — CID 155366680

IUPAC(11R)-12-(4,5-difluoro-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(F)c(F)ccc2[nH]1)C(=O)N(Cc1ccccn1)CC3
InChIInChI=1S/C25H22F2N6O2/c1-14-10-20-17(13-32(14)24(34)21-11-16-19(29-21)6-5-18(26)22(16)27)23-25(35)31(8-9-33(23)30-20)12-15-4-2-3-7-28-15/h2-7,11,14,29H,8-10,12-13H2,1H3/t14-/m1/s1
InChIKeyUAIKQWCOZAYBHM-CQSZACIVSA-N
MW476.49 g/mol
LogP3.28
Rot. Bonds3

About (11R)-12-(4,5-difluoro-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-(4,5-difluoro-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 155366680) has the molecular formula C25H22F2N6O2 and a molecular weight of 476.49 g/mol. Its IUPAC name is (11R)-12-(4,5-difluoro-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-(4,5-difluoro-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 CID155366680
Molecular FormulaC25H22F2N6O2
Molecular Weight476.49 g/mol
Exact Mass476.18
IUPAC Name(11R)-12-(4,5-difluoro-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(F)c(F)ccc2[nH]1)C(=O)N(Cc1ccccn1)CC3
InChIInChI=1S/C25H22F2N6O2/c1-14-10-20-17(13-32(14)24(34)21-11-16-19(29-21)6-5-18(26)22(16)27)23-25(35)31(8-9-33(23)30-20)12-15-4-2-3-7-28-15/h2-7,11,14,29H,8-10,12-13H2,1H3/t14-/m1/s1
InChIKeyUAIKQWCOZAYBHM-CQSZACIVSA-N
XLogP3.28
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (11R)-12-(4,5-difluoro-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-(4,5-difluoro-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-(4,5-difluoro-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 155366680) is (11R)-12-(4,5-difluoro-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-(4,5-difluoro-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-(4,5-difluoro-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(F)c(F)ccc2[nH]1)C(=O)N(Cc1ccccn1)CC3.
What is the InChIKey of (11R)-12-(4,5-difluoro-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 UAIKQWCOZAYBHM-CQSZACIVSA-N. The full InChI is InChI=1S/C25H22F2N6O2/c1-14-10-20-17(13-32(14)24(34)21-11-16-19(29-21)6-5-18(26)22(16)27)23-25(35)31(8-9-33(23)30-20)12-15-4-2-3-7-28-15/h2-7,11,14,29H,8-10,12-13H2,1H3/t14-/m1/s1.
What are the key properties of (11R)-12-(4,5-difluoro-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-(4,5-difluoro-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 476.49 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-(4,5-difluoro-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 155366680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).