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

C20H30N2O — CID 92586541

IUPAC1-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]butan-1-one
SMILESCCCC(=O)N1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C
InChIInChI=1S/C20H30N2O/c1-3-9-19(23)22-14-8-7-12-18-20(22)17(13-15-21(18)2)16-10-5-4-6-11-16/h4-6,10-11,17-18,20H,3,7-9,12-15H2,1-2H3/t17-,18-,20-/m1/s1
InChIKeyGLEYUGIMDNZXCC-QWFCFKBJSA-N
MW314.47 g/mol
LogP3.66
Rot. Bonds3

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

1-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]butan-1-one (PubChem CID 92586541) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 1-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]butan-1-one.

Molecular Properties

Compound Name1-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]butan-1-one
PubChem CID92586541
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name1-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]butan-1-one
SMILESCCCC(=O)N1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C
InChIInChI=1S/C20H30N2O/c1-3-9-19(23)22-14-8-7-12-18-20(22)17(13-15-21(18)2)16-10-5-4-6-11-16/h4-6,10-11,17-18,20H,3,7-9,12-15H2,1-2H3/t17-,18-,20-/m1/s1
InChIKeyGLEYUGIMDNZXCC-QWFCFKBJSA-N
XLogP3.66
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]butan-1-one?
The IUPAC name of 1-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]butan-1-one (CID 92586541) is 1-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]butan-1-one.
What is the SMILES notation for 1-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]butan-1-one?
The canonical SMILES for 1-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]butan-1-one is CCCC(=O)N1CCCC[C@@H]2[C@H]1[C@@H](c1ccccc1)CCN2C.
What is the InChIKey of 1-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]butan-1-one?
The InChIKey is GLEYUGIMDNZXCC-QWFCFKBJSA-N. The full InChI is InChI=1S/C20H30N2O/c1-3-9-19(23)22-14-8-7-12-18-20(22)17(13-15-21(18)2)16-10-5-4-6-11-16/h4-6,10-11,17-18,20H,3,7-9,12-15H2,1-2H3/t17-,18-,20-/m1/s1.
What are the key properties of 1-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]butan-1-one?
1-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]butan-1-one has a molecular weight of 314.47 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]butan-1-one is sourced from PubChem (CID 92586541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).