1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one

C26H35F2N3O3 — CID 162158332

IUPAC1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
SMILESCc1cc(CC(=O)CC2CCC(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)no1
InChIInChI=1S/C26H35F2N3O3/c1-18-14-22(30-34-18)16-23(32)15-20-4-2-19(3-5-20)8-11-31-12-9-21-6-7-26(33-17-25(27)28)29-24(21)10-13-31/h6-7,14,19-20,25H,2-5,8-13,15-17H2,1H3
InChIKeyZMDAKHJNMQTEQY-UHFFFAOYSA-N
MW475.58 g/mol
LogP4.82
Rot. Bonds10

About 1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one

1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one (PubChem CID 162158332) has the molecular formula C26H35F2N3O3 and a molecular weight of 475.58 g/mol. Its IUPAC name is 1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
PubChem CID162158332
Molecular FormulaC26H35F2N3O3
Molecular Weight475.58 g/mol
Exact Mass475.26
IUPAC Name1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one
SMILESCc1cc(CC(=O)CC2CCC(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)no1
InChIInChI=1S/C26H35F2N3O3/c1-18-14-22(30-34-18)16-23(32)15-20-4-2-19(3-5-20)8-11-31-12-9-21-6-7-26(33-17-25(27)28)29-24(21)10-13-31/h6-7,14,19-20,25H,2-5,8-13,15-17H2,1H3
InChIKeyZMDAKHJNMQTEQY-UHFFFAOYSA-N
XLogP4.82
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?
The IUPAC name of 1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one (CID 162158332) is 1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one.
What is the SMILES notation for 1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?
The canonical SMILES for 1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one is Cc1cc(CC(=O)CC2CCC(CCN3CCc4ccc(OCC(F)F)nc4CC3)CC2)no1.
What is the InChIKey of 1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?
The InChIKey is ZMDAKHJNMQTEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N3O3/c1-18-14-22(30-34-18)16-23(32)15-20-4-2-19(3-5-20)8-11-31-12-9-21-6-7-26(33-17-25(27)28)29-24(21)10-13-31/h6-7,14,19-20,25H,2-5,8-13,15-17H2,1H3.
What are the key properties of 1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one?
1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one has a molecular weight of 475.58 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-(2,2-difluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]ethyl]cyclohexyl]-3-(5-methyl-1,2-oxazol-3-yl)propan-2-one is sourced from PubChem (CID 162158332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).