(10R,12R,13S)-6-chloro-13-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-10-(2,2-dimethylpropyl)-2-oxo-3,11-diazatricyclo[6.5.0.04,9]trideca-4,6-diene-12-carboxamide

C27H34Cl2FN3O4 — CID 67478202

IUPAC(10R,12R,13S)-6-chloro-13-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-10-(2,2-dimethylpropyl)-2-oxo-3,11-diazatricyclo[6.5.0.04,9]trideca-4,6-diene-12-carboxamide
SMILESCC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)C2C(=O)NC3=CC(Cl)=CC2C31
InChIInChI=1S/C27H34Cl2FN3O4/c1-27(2,3)11-19-20-16-9-13(28)10-18(20)33-25(36)22(16)21(15-5-4-6-17(29)23(15)30)24(32-19)26(37)31-8-7-14(35)12-34/h4-6,9-10,14,16,19-22,24,32,34-35H,7-8,11-12H2,1-3H3,(H,31,37)(H,33,36)/t14-,16?,19+,20?,21+,22?,24+/m0/s1
InChIKeyLDQJDQVFWIEFKO-SDGMLXHFSA-N
MW554.49 g/mol
LogP3.20
Rot. Bonds7

About (10R,12R,13S)-6-chloro-13-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-10-(2,2-dimethylpropyl)-2-oxo-3,11-diazatricyclo[6.5.0.04,9]trideca-4,6-diene-12-carboxamide

(10R,12R,13S)-6-chloro-13-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-10-(2,2-dimethylpropyl)-2-oxo-3,11-diazatricyclo[6.5.0.04,9]trideca-4,6-diene-12-carboxamide (PubChem CID 67478202) has the molecular formula C27H34Cl2FN3O4 and a molecular weight of 554.49 g/mol. Its IUPAC name is (10R,12R,13S)-6-chloro-13-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-10-(2,2-dimethylpropyl)-2-oxo-3,11-diazatricyclo[6.5.0.04,9]trideca-4,6-diene-12-carboxamide.

Molecular Properties

Compound Name(10R,12R,13S)-6-chloro-13-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-10-(2,2-dimethylpropyl)-2-oxo-3,11-diazatricyclo[6.5.0.04,9]trideca-4,6-diene-12-carboxamide
PubChem CID67478202
Molecular FormulaC27H34Cl2FN3O4
Molecular Weight554.49 g/mol
Exact Mass553.19
IUPAC Name(10R,12R,13S)-6-chloro-13-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-10-(2,2-dimethylpropyl)-2-oxo-3,11-diazatricyclo[6.5.0.04,9]trideca-4,6-diene-12-carboxamide
SMILESCC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)C2C(=O)NC3=CC(Cl)=CC2C31
InChIInChI=1S/C27H34Cl2FN3O4/c1-27(2,3)11-19-20-16-9-13(28)10-18(20)33-25(36)22(16)21(15-5-4-6-17(29)23(15)30)24(32-19)26(37)31-8-7-14(35)12-34/h4-6,9-10,14,16,19-22,24,32,34-35H,7-8,11-12H2,1-3H3,(H,31,37)(H,33,36)/t14-,16?,19+,20?,21+,22?,24+/m0/s1
InChIKeyLDQJDQVFWIEFKO-SDGMLXHFSA-N
XLogP3.20
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.49
LogP ≤ 53.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (10R,12R,13S)-6-chloro-13-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-10-(2,2-dimethylpropyl)-2-oxo-3,11-diazatricyclo[6.5.0.04,9]trideca-4,6-diene-12-carboxamide with MolForge

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Related Compounds

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(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3R)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
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3-(3-chloro-2-fluorophenyl)-4-(4-chloro-3-methylphenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 86640375
3-(3-chloro-2-fluorophenyl)-4-(5-chloro-3-fluoro-2-pyridinyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
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(2'R,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(4S)-4,5-dihydroxypentyl]-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
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CID 59249466

Frequently Asked Questions

What is the IUPAC name of (10R,12R,13S)-6-chloro-13-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-10-(2,2-dimethylpropyl)-2-oxo-3,11-diazatricyclo[6.5.0.04,9]trideca-4,6-diene-12-carboxamide?
The IUPAC name of (10R,12R,13S)-6-chloro-13-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-10-(2,2-dimethylpropyl)-2-oxo-3,11-diazatricyclo[6.5.0.04,9]trideca-4,6-diene-12-carboxamide (CID 67478202) is (10R,12R,13S)-6-chloro-13-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-10-(2,2-dimethylpropyl)-2-oxo-3,11-diazatricyclo[6.5.0.04,9]trideca-4,6-diene-12-carboxamide.
What is the SMILES notation for (10R,12R,13S)-6-chloro-13-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-10-(2,2-dimethylpropyl)-2-oxo-3,11-diazatricyclo[6.5.0.04,9]trideca-4,6-diene-12-carboxamide?
The canonical SMILES for (10R,12R,13S)-6-chloro-13-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-10-(2,2-dimethylpropyl)-2-oxo-3,11-diazatricyclo[6.5.0.04,9]trideca-4,6-diene-12-carboxamide is CC(C)(C)C[C@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)C2C(=O)NC3=CC(Cl)=CC2C31.
What is the InChIKey of (10R,12R,13S)-6-chloro-13-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-10-(2,2-dimethylpropyl)-2-oxo-3,11-diazatricyclo[6.5.0.04,9]trideca-4,6-diene-12-carboxamide?
The InChIKey is LDQJDQVFWIEFKO-SDGMLXHFSA-N. The full InChI is InChI=1S/C27H34Cl2FN3O4/c1-27(2,3)11-19-20-16-9-13(28)10-18(20)33-25(36)22(16)21(15-5-4-6-17(29)23(15)30)24(32-19)26(37)31-8-7-14(35)12-34/h4-6,9-10,14,16,19-22,24,32,34-35H,7-8,11-12H2,1-3H3,(H,31,37)(H,33,36)/t14-,16?,19+,20?,21+,22?,24+/m0/s1.
What are the key properties of (10R,12R,13S)-6-chloro-13-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-10-(2,2-dimethylpropyl)-2-oxo-3,11-diazatricyclo[6.5.0.04,9]trideca-4,6-diene-12-carboxamide?
(10R,12R,13S)-6-chloro-13-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-10-(2,2-dimethylpropyl)-2-oxo-3,11-diazatricyclo[6.5.0.04,9]trideca-4,6-diene-12-carboxamide has a molecular weight of 554.49 g/mol, XLogP of 3.20, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,12R,13S)-6-chloro-13-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-10-(2,2-dimethylpropyl)-2-oxo-3,11-diazatricyclo[6.5.0.04,9]trideca-4,6-diene-12-carboxamide is sourced from PubChem (CID 67478202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).