(11R)-12-[3-chloro-4-(difluoromethoxy)benzoyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C24H22ClF2N5O3 — CID 155366710

IUPAC(11R)-12-[3-chloro-4-(difluoromethoxy)benzoyl]-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)c1ccc(OC(F)F)c(Cl)c1)C(=O)N(Cc1ccccn1)CC3
InChIInChI=1S/C24H22ClF2N5O3/c1-14-10-19-17(13-31(14)22(33)15-5-6-20(18(25)11-15)35-24(26)27)21-23(34)30(8-9-32(21)29-19)12-16-4-2-3-7-28-16/h2-7,11,14,24H,8-10,12-13H2,1H3/t14-/m1/s1
InChIKeyISDLBHPMMRLASN-CQSZACIVSA-N
MW501.92 g/mol
LogP3.78
Rot. Bonds5

About (11R)-12-[3-chloro-4-(difluoromethoxy)benzoyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(11R)-12-[3-chloro-4-(difluoromethoxy)benzoyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 155366710) has the molecular formula C24H22ClF2N5O3 and a molecular weight of 501.92 g/mol. Its IUPAC name is (11R)-12-[3-chloro-4-(difluoromethoxy)benzoyl]-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-[3-chloro-4-(difluoromethoxy)benzoyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID155366710
Molecular FormulaC24H22ClF2N5O3
Molecular Weight501.92 g/mol
Exact Mass501.14
IUPAC Name(11R)-12-[3-chloro-4-(difluoromethoxy)benzoyl]-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)c1ccc(OC(F)F)c(Cl)c1)C(=O)N(Cc1ccccn1)CC3
InChIInChI=1S/C24H22ClF2N5O3/c1-14-10-19-17(13-31(14)22(33)15-5-6-20(18(25)11-15)35-24(26)27)21-23(34)30(8-9-32(21)29-19)12-16-4-2-3-7-28-16/h2-7,11,14,24H,8-10,12-13H2,1H3/t14-/m1/s1
InChIKeyISDLBHPMMRLASN-CQSZACIVSA-N
XLogP3.78
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.92
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (11R)-12-[3-chloro-4-(difluoromethoxy)benzoyl]-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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Related Compounds

(3-Chloro-4-methoxyphenyl)-[4-[[(6-pyrazol-1-yl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]methanone
CID 10789215
(7R)-2-[(5-chloro-2-pyridinyl)oxymethyl]-7-methyl-5-(2-methylphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 122190412
(7R)-2-[(5-chloro-2-pyridinyl)oxymethyl]-7-methyl-5-(3-methylphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 122190413
(7R)-2-[(5-chloro-2-pyridinyl)oxymethyl]-7-methyl-5-(4-methylphenyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 122190414
US11186582, Example 308
CID 118479649
US11597728, Example 299
CID 146480789
US11597728, Example 300
CID 146480825
US11597728, Example 203
CID 168058592
(7S)-5-[3-chloro-4-(trifluoromethyl)phenyl]-3-(2-methoxypyridin-4-yl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 117819788
(7S)-5-(3,4-dichlorophenyl)-3-(2-methoxy-4-pyridinyl)-7-methyl-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 117820804
(7S)-3-(2-methoxypyridin-4-yl)-7-methyl-5-[4-(trifluoromethyl)phenyl]-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 117821237
US11597728, Example 207
CID 159419458

Frequently Asked Questions

What is the IUPAC name of (11R)-12-[3-chloro-4-(difluoromethoxy)benzoyl]-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-[3-chloro-4-(difluoromethoxy)benzoyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 155366710) is (11R)-12-[3-chloro-4-(difluoromethoxy)benzoyl]-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-[3-chloro-4-(difluoromethoxy)benzoyl]-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-[3-chloro-4-(difluoromethoxy)benzoyl]-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)c1ccc(OC(F)F)c(Cl)c1)C(=O)N(Cc1ccccn1)CC3.
What is the InChIKey of (11R)-12-[3-chloro-4-(difluoromethoxy)benzoyl]-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 ISDLBHPMMRLASN-CQSZACIVSA-N. The full InChI is InChI=1S/C24H22ClF2N5O3/c1-14-10-19-17(13-31(14)22(33)15-5-6-20(18(25)11-15)35-24(26)27)21-23(34)30(8-9-32(21)29-19)12-16-4-2-3-7-28-16/h2-7,11,14,24H,8-10,12-13H2,1H3/t14-/m1/s1.
What are the key properties of (11R)-12-[3-chloro-4-(difluoromethoxy)benzoyl]-11-methyl-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
(11R)-12-[3-chloro-4-(difluoromethoxy)benzoyl]-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 501.92 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-[3-chloro-4-(difluoromethoxy)benzoyl]-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 155366710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).