(9S)-9-(3-chlorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

C22H25ClN6 — CID 142606884

IUPAC(9S)-9-(3-chlorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCc1cn(C23CC(Nc4nc5n(n4)CCCC[C@H]5c4cccc(Cl)c4)(C2)C3)cn1
InChIInChI=1S/C22H25ClN6/c1-15-10-28(14-24-15)22-11-21(12-22,13-22)26-20-25-19-18(7-2-3-8-29(19)27-20)16-5-4-6-17(23)9-16/h4-6,9-10,14,18H,2-3,7-8,11-13H2,1H3,(H,26,27)/t18-,21?,22?/m0/s1
InChIKeyREGUKWPDBFIQSN-XTWGIRIWSA-N
MW408.94 g/mol
LogP4.50
Rot. Bonds4

About (9S)-9-(3-chlorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine

(9S)-9-(3-chlorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 142606884) has the molecular formula C22H25ClN6 and a molecular weight of 408.94 g/mol. Its IUPAC name is (9S)-9-(3-chlorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound Name(9S)-9-(3-chlorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID142606884
Molecular FormulaC22H25ClN6
Molecular Weight408.94 g/mol
Exact Mass408.18
IUPAC Name(9S)-9-(3-chlorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCc1cn(C23CC(Nc4nc5n(n4)CCCC[C@H]5c4cccc(Cl)c4)(C2)C3)cn1
InChIInChI=1S/C22H25ClN6/c1-15-10-28(14-24-15)22-11-21(12-22,13-22)26-20-25-19-18(7-2-3-8-29(19)27-20)16-5-4-6-17(23)9-16/h4-6,9-10,14,18H,2-3,7-8,11-13H2,1H3,(H,26,27)/t18-,21?,22?/m0/s1
InChIKeyREGUKWPDBFIQSN-XTWGIRIWSA-N
XLogP4.50
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.94
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (9S)-9-(3-chlorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-(3-chlorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The IUPAC name of (9S)-9-(3-chlorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 142606884) is (9S)-9-(3-chlorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine.
What is the SMILES notation for (9S)-9-(3-chlorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The canonical SMILES for (9S)-9-(3-chlorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is Cc1cn(C23CC(Nc4nc5n(n4)CCCC[C@H]5c4cccc(Cl)c4)(C2)C3)cn1.
What is the InChIKey of (9S)-9-(3-chlorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is REGUKWPDBFIQSN-XTWGIRIWSA-N. The full InChI is InChI=1S/C22H25ClN6/c1-15-10-28(14-24-15)22-11-21(12-22,13-22)26-20-25-19-18(7-2-3-8-29(19)27-20)16-5-4-6-17(23)9-16/h4-6,9-10,14,18H,2-3,7-8,11-13H2,1H3,(H,26,27)/t18-,21?,22?/m0/s1.
What are the key properties of (9S)-9-(3-chlorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
(9S)-9-(3-chlorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 408.94 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-(3-chlorophenyl)-N-[3-(4-methylimidazol-1-yl)-1-bicyclo[1.1.1]pentanyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 142606884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).