(1R,9S)-5-chloro-N-(3,4-dichlorophenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

C18H15Cl3N2O — CID 175889160

IUPAC(1R,9S)-5-chloro-N-(3,4-dichlorophenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1[C@H]2CC[C@@H]1c1ccc(Cl)cc1C2
InChIInChI=1S/C18H15Cl3N2O/c19-11-1-4-14-10(7-11)8-13-3-6-17(14)23(13)18(24)22-12-2-5-15(20)16(21)9-12/h1-2,4-5,7,9,13,17H,3,6,8H2,(H,22,24)/t13-,17+/m0/s1
InChIKeyXJNXNHWKKQJJHY-SUMWQHHRSA-N
MW381.69 g/mol
LogP5.94
Rot. Bonds1

About (1R,9S)-5-chloro-N-(3,4-dichlorophenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

(1R,9S)-5-chloro-N-(3,4-dichlorophenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (PubChem CID 175889160) has the molecular formula C18H15Cl3N2O and a molecular weight of 381.69 g/mol. Its IUPAC name is (1R,9S)-5-chloro-N-(3,4-dichlorophenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.

Molecular Properties

Compound Name(1R,9S)-5-chloro-N-(3,4-dichlorophenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
PubChem CID175889160
Molecular FormulaC18H15Cl3N2O
Molecular Weight381.69 g/mol
Exact Mass380.02
IUPAC Name(1R,9S)-5-chloro-N-(3,4-dichlorophenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1[C@H]2CC[C@@H]1c1ccc(Cl)cc1C2
InChIInChI=1S/C18H15Cl3N2O/c19-11-1-4-14-10(7-11)8-13-3-6-17(14)23(13)18(24)22-12-2-5-15(20)16(21)9-12/h1-2,4-5,7,9,13,17H,3,6,8H2,(H,22,24)/t13-,17+/m0/s1
InChIKeyXJNXNHWKKQJJHY-SUMWQHHRSA-N
XLogP5.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.69
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-(3,4-dichlorophenyl)-5-hydroxy-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862698
5-bromo-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862534
N-(3,4-dichlorophenyl)-6-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862600
N-[3-chloro-4-(trifluoromethyl)phenyl]-5-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862490
(1S,9R)-6-chloro-N-(3,4-dichlorophenyl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862643
N-(3,4-dichlorophenyl)-5-(trifluoromethyl)-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862450
N-[3-chloro-4-(trifluoromethyl)phenyl]-4-fluoro-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862503
3-(tert-butylamino)-N-(3,4-dichlorophenyl)-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862601
tert-butyl-[(1R,9S)-12-[(3,4-dichlorophenyl)carbamoyl]-4,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-3-yl]carbamic acid
CID 175889194
N-(4-chloro-3-cyanophenyl)-6-fluoro-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
CID 168862443
N-[3-chloro-4-(trifluoromethyl)phenyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 166356451
(1R,9S)-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,5,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-12-carboxamide
CID 168862401

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-chloro-N-(3,4-dichlorophenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The IUPAC name of (1R,9S)-5-chloro-N-(3,4-dichlorophenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (CID 175889160) is (1R,9S)-5-chloro-N-(3,4-dichlorophenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.
What is the SMILES notation for (1R,9S)-5-chloro-N-(3,4-dichlorophenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The canonical SMILES for (1R,9S)-5-chloro-N-(3,4-dichlorophenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)N1[C@H]2CC[C@@H]1c1ccc(Cl)cc1C2.
What is the InChIKey of (1R,9S)-5-chloro-N-(3,4-dichlorophenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The InChIKey is XJNXNHWKKQJJHY-SUMWQHHRSA-N. The full InChI is InChI=1S/C18H15Cl3N2O/c19-11-1-4-14-10(7-11)8-13-3-6-17(14)23(13)18(24)22-12-2-5-15(20)16(21)9-12/h1-2,4-5,7,9,13,17H,3,6,8H2,(H,22,24)/t13-,17+/m0/s1.
What are the key properties of (1R,9S)-5-chloro-N-(3,4-dichlorophenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
(1R,9S)-5-chloro-N-(3,4-dichlorophenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide has a molecular weight of 381.69 g/mol, XLogP of 5.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-chloro-N-(3,4-dichlorophenyl)-12-azatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is sourced from PubChem (CID 175889160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).