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

C16H25N3O3 — CID 110158709

IUPAC1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CCCC[C@H]3CNCC[C@H]32)on1
InChIInChI=1S/C16H25N3O3/c1-21-15-10-13(22-18-15)5-6-16(20)19-9-3-2-4-12-11-17-8-7-14(12)19/h10,12,14,17H,2-9,11H2,1H3/t12-,14+/m0/s1
InChIKeyKEBDJUURKBLVSS-GXTWGEPZSA-N
MW307.39 g/mol
LogP1.61
Rot. Bonds4

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

1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one (PubChem CID 110158709) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
PubChem CID110158709
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one
SMILESCOc1cc(CCC(=O)N2CCCC[C@H]3CNCC[C@H]32)on1
InChIInChI=1S/C16H25N3O3/c1-21-15-10-13(22-18-15)5-6-16(20)19-9-3-2-4-12-11-17-8-7-14(12)19/h10,12,14,17H,2-9,11H2,1H3/t12-,14+/m0/s1
InChIKeyKEBDJUURKBLVSS-GXTWGEPZSA-N
XLogP1.61
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one?
The IUPAC name of 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one (CID 110158709) is 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one.
What is the SMILES notation for 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one?
The canonical SMILES for 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one is COc1cc(CCC(=O)N2CCCC[C@H]3CNCC[C@H]32)on1.
What is the InChIKey of 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one?
The InChIKey is KEBDJUURKBLVSS-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-21-15-10-13(22-18-15)5-6-16(20)19-9-3-2-4-12-11-17-8-7-14(12)19/h10,12,14,17H,2-9,11H2,1H3/t12-,14+/m0/s1.
What are the key properties of 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one?
1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one has a molecular weight of 307.39 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydropyrido[4,3-b]azepin-1-yl]-3-(3-methoxy-1,2-oxazol-5-yl)propan-1-one is sourced from PubChem (CID 110158709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).