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

C26H25Cl2FN4O3 — CID 155366484

IUPAC(11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESCOc1ccc(C(C)N2CCn3nc4c(c3C2=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)C4)cc1F
InChIInChI=1S/C26H25Cl2FN4O3/c1-14-10-22-18(13-32(14)25(34)17-4-6-19(27)20(28)11-17)24-26(35)31(8-9-33(24)30-22)15(2)16-5-7-23(36-3)21(29)12-16/h4-7,11-12,14-15H,8-10,13H2,1-3H3/t14-,15?/m1/s1
InChIKeyOWQHOXMBIOWHRN-GICMACPYSA-N
MW531.42 g/mol
LogP5.14
Rot. Bonds4

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

(11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 155366484) has the molecular formula C26H25Cl2FN4O3 and a molecular weight of 531.42 g/mol. Its IUPAC name is (11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]-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-[1-(3-fluoro-4-methoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID155366484
Molecular FormulaC26H25Cl2FN4O3
Molecular Weight531.42 g/mol
Exact Mass530.13
IUPAC Name(11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESCOc1ccc(C(C)N2CCn3nc4c(c3C2=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)C4)cc1F
InChIInChI=1S/C26H25Cl2FN4O3/c1-14-10-22-18(13-32(14)25(34)17-4-6-19(27)20(28)11-17)24-26(35)31(8-9-33(24)30-22)15(2)16-5-7-23(36-3)21(29)12-16/h4-7,11-12,14-15H,8-10,13H2,1-3H3/t14-,15?/m1/s1
InChIKeyOWQHOXMBIOWHRN-GICMACPYSA-N
XLogP5.14
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.42
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]-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-[1-(3-fluoro-4-methoxyphenyl)ethyl]-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-[1-(3-fluoro-4-methoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 155366484) is (11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]-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-[1-(3-fluoro-4-methoxyphenyl)ethyl]-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-[1-(3-fluoro-4-methoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is COc1ccc(C(C)N2CCn3nc4c(c3C2=O)CN(C(=O)c2ccc(Cl)c(Cl)c2)[C@H](C)C4)cc1F.
What is the InChIKey of (11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is OWQHOXMBIOWHRN-GICMACPYSA-N. The full InChI is InChI=1S/C26H25Cl2FN4O3/c1-14-10-22-18(13-32(14)25(34)17-4-6-19(27)20(28)11-17)24-26(35)31(8-9-33(24)30-22)15(2)16-5-7-23(36-3)21(29)12-16/h4-7,11-12,14-15H,8-10,13H2,1-3H3/t14-,15?/m1/s1.
What are the key properties of (11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
(11R)-12-(3,4-dichlorobenzoyl)-4-[1-(3-fluoro-4-methoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 531.42 g/mol, XLogP of 5.14, 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-[1-(3-fluoro-4-methoxyphenyl)ethyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 155366484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).