N-(3-chlorophenyl)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine

C22H18ClN5O — CID 162651111

IUPACN-(3-chlorophenyl)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
SMILESCc1cc(-c2ccc3c(c2)-c2nnc(Nc4cccc(Cl)c4)n2CCO3)ccn1
InChIInChI=1S/C22H18ClN5O/c1-14-11-16(7-8-24-14)15-5-6-20-19(12-15)21-26-27-22(28(21)9-10-29-20)25-18-4-2-3-17(23)13-18/h2-8,11-13H,9-10H2,1H3,(H,25,27)
InChIKeyPKCYBFPHVFQMSI-UHFFFAOYSA-N
MW403.87 g/mol
LogP5.10
Rot. Bonds3

About N-(3-chlorophenyl)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine

N-(3-chlorophenyl)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine (PubChem CID 162651111) has the molecular formula C22H18ClN5O and a molecular weight of 403.87 g/mol. Its IUPAC name is N-(3-chlorophenyl)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
PubChem CID162651111
Molecular FormulaC22H18ClN5O
Molecular Weight403.87 g/mol
Exact Mass403.12
IUPAC NameN-(3-chlorophenyl)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
SMILESCc1cc(-c2ccc3c(c2)-c2nnc(Nc4cccc(Cl)c4)n2CCO3)ccn1
InChIInChI=1S/C22H18ClN5O/c1-14-11-16(7-8-24-14)15-5-6-20-19(12-15)21-26-27-22(28(21)9-10-29-20)25-18-4-2-3-17(23)13-18/h2-8,11-13H,9-10H2,1H3,(H,25,27)
InChIKeyPKCYBFPHVFQMSI-UHFFFAOYSA-N
XLogP5.10
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

10-(2-Methyl-4-pyridinyl)-3-[2-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 162645412
3-[(3-Chlorophenyl)methyl]-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 162648374
3-(3-Chloro-2-fluorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 162648562
10-(2-Methyl-4-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 162653133
10-(2-ethyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
CID 162653296
10-pyridin-4-yl-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
CID 162655226
3-(2-Chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 162658516
3-(3-Chlorophenoxy)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine
CID 162659937
10-pyridin-4-yl-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
CID 162668693
10-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethyl)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
CID 162668988
10-(2-methyl-4-pyridinyl)-N-[3-(trifluoromethoxy)phenyl]-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine
CID 162676176
[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methanamine
CID 138688069

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine?
The IUPAC name of N-(3-chlorophenyl)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine (CID 162651111) is N-(3-chlorophenyl)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine.
What is the SMILES notation for N-(3-chlorophenyl)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine?
The canonical SMILES for N-(3-chlorophenyl)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine is Cc1cc(-c2ccc3c(c2)-c2nnc(Nc4cccc(Cl)c4)n2CCO3)ccn1.
What is the InChIKey of N-(3-chlorophenyl)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine?
The InChIKey is PKCYBFPHVFQMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O/c1-14-11-16(7-8-24-14)15-5-6-20-19(12-15)21-26-27-22(28(21)9-10-29-20)25-18-4-2-3-17(23)13-18/h2-8,11-13H,9-10H2,1H3,(H,25,27).
What are the key properties of N-(3-chlorophenyl)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine?
N-(3-chlorophenyl)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine has a molecular weight of 403.87 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-10-(2-methyl-4-pyridinyl)-5,6-dihydro-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-3-amine is sourced from PubChem (CID 162651111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).