(11R)-12-(3,4-dichlorobenzoyl)-4-[(2-fluoro-6-methoxyphenyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C25H23Cl2FN4O3 — CID 155366718

IUPAC(11R)-12-(3,4-dichlorobenzoyl)-4-[(2-fluoro-6-methoxyphenyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESCOc1cccc(F)c1CN1CCn2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H](C)C3
InChIInChI=1S/C25H23Cl2FN4O3/c1-14-10-21-17(13-31(14)24(33)15-6-7-18(26)19(27)11-15)23-25(34)30(8-9-32(23)29-21)12-16-20(28)4-3-5-22(16)35-2/h3-7,11,14H,8-10,12-13H2,1-2H3/t14-/m1/s1
InChIKeyQJKVLUREMGHNFQ-CQSZACIVSA-N
MW517.39 g/mol
LogP4.58
Rot. Bonds4

About (11R)-12-(3,4-dichlorobenzoyl)-4-[(2-fluoro-6-methoxyphenyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(11R)-12-(3,4-dichlorobenzoyl)-4-[(2-fluoro-6-methoxyphenyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 155366718) has the molecular formula C25H23Cl2FN4O3 and a molecular weight of 517.39 g/mol. Its IUPAC name is (11R)-12-(3,4-dichlorobenzoyl)-4-[(2-fluoro-6-methoxyphenyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

Compound Name(11R)-12-(3,4-dichlorobenzoyl)-4-[(2-fluoro-6-methoxyphenyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID155366718
Molecular FormulaC25H23Cl2FN4O3
Molecular Weight517.39 g/mol
Exact Mass516.11
IUPAC Name(11R)-12-(3,4-dichlorobenzoyl)-4-[(2-fluoro-6-methoxyphenyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESCOc1cccc(F)c1CN1CCn2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H](C)C3
InChIInChI=1S/C25H23Cl2FN4O3/c1-14-10-21-17(13-31(14)24(33)15-6-7-18(26)19(27)11-15)23-25(34)30(8-9-32(23)29-21)12-16-20(28)4-3-5-22(16)35-2/h3-7,11,14H,8-10,12-13H2,1-2H3/t14-/m1/s1
InChIKeyQJKVLUREMGHNFQ-CQSZACIVSA-N
XLogP4.58
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.39
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (11R)-12-(3,4-dichlorobenzoyl)-4-[(2-fluoro-6-methoxyphenyl)methyl]-11-methyl-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-(3,4-dichlorobenzoyl)-4-[(2-fluoro-6-methoxyphenyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The IUPAC name of (11R)-12-(3,4-dichlorobenzoyl)-4-[(2-fluoro-6-methoxyphenyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 155366718) is (11R)-12-(3,4-dichlorobenzoyl)-4-[(2-fluoro-6-methoxyphenyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.
What is the SMILES notation for (11R)-12-(3,4-dichlorobenzoyl)-4-[(2-fluoro-6-methoxyphenyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The canonical SMILES for (11R)-12-(3,4-dichlorobenzoyl)-4-[(2-fluoro-6-methoxyphenyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is COc1cccc(F)c1CN1CCn2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H](C)C3.
What is the InChIKey of (11R)-12-(3,4-dichlorobenzoyl)-4-[(2-fluoro-6-methoxyphenyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is QJKVLUREMGHNFQ-CQSZACIVSA-N. The full InChI is InChI=1S/C25H23Cl2FN4O3/c1-14-10-21-17(13-31(14)24(33)15-6-7-18(26)19(27)11-15)23-25(34)30(8-9-32(23)29-21)12-16-20(28)4-3-5-22(16)35-2/h3-7,11,14H,8-10,12-13H2,1-2H3/t14-/m1/s1.
What are the key properties of (11R)-12-(3,4-dichlorobenzoyl)-4-[(2-fluoro-6-methoxyphenyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
(11R)-12-(3,4-dichlorobenzoyl)-4-[(2-fluoro-6-methoxyphenyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 517.39 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-12-(3,4-dichlorobenzoyl)-4-[(2-fluoro-6-methoxyphenyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 155366718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).