1-[(4R,4aR,9aR)-5-acetyl-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

C22H29N5O2 — CID 92562928

IUPAC1-[(4R,4aR,9aR)-5-acetyl-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
SMILESCC(=O)N1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C(=O)Cn1cc(C)nn1
InChIInChI=1S/C22H29N5O2/c1-16-14-25(24-23-16)15-21(29)27-13-11-19(18-8-4-3-5-9-18)22-20(27)10-6-7-12-26(22)17(2)28/h3-5,8-9,14,19-20,22H,6-7,10-13,15H2,1-2H3/t19-,20-,22-/m1/s1
InChIKeyFAMDOYHKAWKUKU-KCZVDYSFSA-N
MW395.51 g/mol
LogP2.37
Rot. Bonds3

About 1-[(4R,4aR,9aR)-5-acetyl-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-acetyl-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 92562928) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 1-[(4R,4aR,9aR)-5-acetyl-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-acetyl-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 CID92562928
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name1-[(4R,4aR,9aR)-5-acetyl-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
SMILESCC(=O)N1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C(=O)Cn1cc(C)nn1
InChIInChI=1S/C22H29N5O2/c1-16-14-25(24-23-16)15-21(29)27-13-11-19(18-8-4-3-5-9-18)22-20(27)10-6-7-12-26(22)17(2)28/h3-5,8-9,14,19-20,22H,6-7,10-13,15H2,1-2H3/t19-,20-,22-/m1/s1
InChIKeyFAMDOYHKAWKUKU-KCZVDYSFSA-N
XLogP2.37
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4R,4aR,9aR)-5-acetyl-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-acetyl-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-acetyl-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 92562928) is 1-[(4R,4aR,9aR)-5-acetyl-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-acetyl-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-acetyl-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 CC(=O)N1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C(=O)Cn1cc(C)nn1.
What is the InChIKey of 1-[(4R,4aR,9aR)-5-acetyl-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 FAMDOYHKAWKUKU-KCZVDYSFSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-16-14-25(24-23-16)15-21(29)27-13-11-19(18-8-4-3-5-9-18)22-20(27)10-6-7-12-26(22)17(2)28/h3-5,8-9,14,19-20,22H,6-7,10-13,15H2,1-2H3/t19-,20-,22-/m1/s1.
What are the key properties of 1-[(4R,4aR,9aR)-5-acetyl-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-acetyl-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 395.51 g/mol, XLogP of 2.37, 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-acetyl-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 92562928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).