1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]propan-1-one

C18H26N2O — CID 92585418

IUPAC1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](c2ccccc2)[C@H]2NCCCC[C@H]21
InChIInChI=1S/C18H26N2O/c1-2-17(21)20-13-11-15(14-8-4-3-5-9-14)18-16(20)10-6-7-12-19-18/h3-5,8-9,15-16,18-19H,2,6-7,10-13H2,1H3/t15-,16-,18-/m1/s1
InChIKeyKAZKVDIGMWYDAD-JFIYKMOQSA-N
MW286.42 g/mol
LogP2.92
Rot. Bonds2

About 1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]propan-1-one

1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]propan-1-one (PubChem CID 92585418) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]propan-1-one
PubChem CID92585418
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](c2ccccc2)[C@H]2NCCCC[C@H]21
InChIInChI=1S/C18H26N2O/c1-2-17(21)20-13-11-15(14-8-4-3-5-9-14)18-16(20)10-6-7-12-19-18/h3-5,8-9,15-16,18-19H,2,6-7,10-13H2,1H3/t15-,16-,18-/m1/s1
InChIKeyKAZKVDIGMWYDAD-JFIYKMOQSA-N
XLogP2.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]propan-1-one?
The IUPAC name of 1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]propan-1-one (CID 92585418) is 1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]propan-1-one?
The canonical SMILES for 1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](c2ccccc2)[C@H]2NCCCC[C@H]21.
What is the InChIKey of 1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]propan-1-one?
The InChIKey is KAZKVDIGMWYDAD-JFIYKMOQSA-N. The full InChI is InChI=1S/C18H26N2O/c1-2-17(21)20-13-11-15(14-8-4-3-5-9-14)18-16(20)10-6-7-12-19-18/h3-5,8-9,15-16,18-19H,2,6-7,10-13H2,1H3/t15-,16-,18-/m1/s1.
What are the key properties of 1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]propan-1-one?
1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]propan-1-one has a molecular weight of 286.42 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]propan-1-one is sourced from PubChem (CID 92585418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).