1-[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(4-methyltriazol-1-yl)ethanone

C21H29N5O — CID 92562929

IUPAC1-[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(4-methyltriazol-1-yl)ethanone
SMILESCc1cn(CC(=O)N2CC[C@H](c3ccccc3)[C@@H]3[C@H]2CCCCN3C)nn1
InChIInChI=1S/C21H29N5O/c1-16-14-25(23-22-16)15-20(27)26-13-11-18(17-8-4-3-5-9-17)21-19(26)10-6-7-12-24(21)2/h3-5,8-9,14,18-19,21H,6-7,10-13,15H2,1-2H3/t18-,19-,21-/m1/s1
InChIKeyIQUBHYLOVGBPDS-SFHLNBCPSA-N
MW367.50 g/mol
LogP2.46
Rot. Bonds3

About 1-[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(4-methyltriazol-1-yl)ethanone

1-[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(4-methyltriazol-1-yl)ethanone (PubChem CID 92562929) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 1-[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(4-methyltriazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(4-methyltriazol-1-yl)ethanone
PubChem CID92562929
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name1-[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(4-methyltriazol-1-yl)ethanone
SMILESCc1cn(CC(=O)N2CC[C@H](c3ccccc3)[C@@H]3[C@H]2CCCCN3C)nn1
InChIInChI=1S/C21H29N5O/c1-16-14-25(23-22-16)15-20(27)26-13-11-18(17-8-4-3-5-9-17)21-19(26)10-6-7-12-24(21)2/h3-5,8-9,14,18-19,21H,6-7,10-13,15H2,1-2H3/t18-,19-,21-/m1/s1
InChIKeyIQUBHYLOVGBPDS-SFHLNBCPSA-N
XLogP2.46
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(4-methyltriazol-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(4-methyltriazol-1-yl)ethanone?
The IUPAC name of 1-[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(4-methyltriazol-1-yl)ethanone (CID 92562929) is 1-[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(4-methyltriazol-1-yl)ethanone.
What is the SMILES notation for 1-[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(4-methyltriazol-1-yl)ethanone?
The canonical SMILES for 1-[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(4-methyltriazol-1-yl)ethanone is Cc1cn(CC(=O)N2CC[C@H](c3ccccc3)[C@@H]3[C@H]2CCCCN3C)nn1.
What is the InChIKey of 1-[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(4-methyltriazol-1-yl)ethanone?
The InChIKey is IQUBHYLOVGBPDS-SFHLNBCPSA-N. The full InChI is InChI=1S/C21H29N5O/c1-16-14-25(23-22-16)15-20(27)26-13-11-18(17-8-4-3-5-9-17)21-19(26)10-6-7-12-24(21)2/h3-5,8-9,14,18-19,21H,6-7,10-13,15H2,1-2H3/t18-,19-,21-/m1/s1.
What are the key properties of 1-[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(4-methyltriazol-1-yl)ethanone?
1-[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(4-methyltriazol-1-yl)ethanone has a molecular weight of 367.50 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-2-(4-methyltriazol-1-yl)ethanone is sourced from PubChem (CID 92562929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).