(1R,9S)-5-amino-3-(6-chloro-2-fluoro-3-methoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

C19H18ClFN4O — CID 56863305

IUPAC(1R,9S)-5-amino-3-(6-chloro-2-fluoro-3-methoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESCOc1ccc(Cl)c(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C)c1F
InChIInChI=1S/C19H18ClFN4O/c1-25-9-3-5-13(25)17-12(7-9)24-19(23)10(8-22)15(17)16-11(20)4-6-14(26-2)18(16)21/h4,6,9,13H,3,5,7H2,1-2H3,(H2,23,24)/t9-,13+/m0/s1
InChIKeyHGDVIEZTLSJKLR-TVQRCGJNSA-N
MW372.83 g/mol
LogP3.69
Rot. Bonds2

About (1R,9S)-5-amino-3-(6-chloro-2-fluoro-3-methoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

(1R,9S)-5-amino-3-(6-chloro-2-fluoro-3-methoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (PubChem CID 56863305) has the molecular formula C19H18ClFN4O and a molecular weight of 372.83 g/mol. Its IUPAC name is (1R,9S)-5-amino-3-(6-chloro-2-fluoro-3-methoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.

Molecular Properties

Compound Name(1R,9S)-5-amino-3-(6-chloro-2-fluoro-3-methoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
PubChem CID56863305
Molecular FormulaC19H18ClFN4O
Molecular Weight372.83 g/mol
Exact Mass372.12
IUPAC Name(1R,9S)-5-amino-3-(6-chloro-2-fluoro-3-methoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile
SMILESCOc1ccc(Cl)c(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C)c1F
InChIInChI=1S/C19H18ClFN4O/c1-25-9-3-5-13(25)17-12(7-9)24-19(23)10(8-22)15(17)16-11(20)4-6-14(26-2)18(16)21/h4,6,9,13H,3,5,7H2,1-2H3,(H2,23,24)/t9-,13+/m0/s1
InChIKeyHGDVIEZTLSJKLR-TVQRCGJNSA-N
XLogP3.69
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.83
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-amino-3-(6-chloro-2-fluoro-3-methoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The IUPAC name of (1R,9S)-5-amino-3-(6-chloro-2-fluoro-3-methoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile (CID 56863305) is (1R,9S)-5-amino-3-(6-chloro-2-fluoro-3-methoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile.
What is the SMILES notation for (1R,9S)-5-amino-3-(6-chloro-2-fluoro-3-methoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The canonical SMILES for (1R,9S)-5-amino-3-(6-chloro-2-fluoro-3-methoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is COc1ccc(Cl)c(-c2c(C#N)c(N)nc3c2[C@H]2CC[C@@H](C3)N2C)c1F.
What is the InChIKey of (1R,9S)-5-amino-3-(6-chloro-2-fluoro-3-methoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
The InChIKey is HGDVIEZTLSJKLR-TVQRCGJNSA-N. The full InChI is InChI=1S/C19H18ClFN4O/c1-25-9-3-5-13(25)17-12(7-9)24-19(23)10(8-22)15(17)16-11(20)4-6-14(26-2)18(16)21/h4,6,9,13H,3,5,7H2,1-2H3,(H2,23,24)/t9-,13+/m0/s1.
What are the key properties of (1R,9S)-5-amino-3-(6-chloro-2-fluoro-3-methoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile?
(1R,9S)-5-amino-3-(6-chloro-2-fluoro-3-methoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile has a molecular weight of 372.83 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-amino-3-(6-chloro-2-fluoro-3-methoxyphenyl)-12-methyl-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile is sourced from PubChem (CID 56863305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).