[1-(1H-azepin-2-yl)-5-(5-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone

C36H31FN2O2 — CID 174512130

IUPAC[1-(1H-azepin-2-yl)-5-(5-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone
SMILESCCC1CN=C(C2=c3c(ccc4c3=CC(C(=O)c3ccc(F)cc3)CC4C3=CC=CC=CN3)-c3ccccc3C2)O1
InChIInChI=1S/C36H31FN2O2/c1-2-26-21-39-36(41-26)32-18-23-8-5-6-9-27(23)29-16-15-28-30(33-10-4-3-7-17-38-33)19-24(20-31(28)34(29)32)35(40)22-11-13-25(37)14-12-22/h3-17,20,24,26,30,38H,2,18-19,21H2,1H3
InChIKeyMCAIXYATDMZCHU-UHFFFAOYSA-N
MW542.65 g/mol
LogP5.73
Rot. Bonds5

About [1-(1H-azepin-2-yl)-5-(5-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone

[1-(1H-azepin-2-yl)-5-(5-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone (PubChem CID 174512130) has the molecular formula C36H31FN2O2 and a molecular weight of 542.65 g/mol. Its IUPAC name is [1-(1H-azepin-2-yl)-5-(5-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[1-(1H-azepin-2-yl)-5-(5-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone
PubChem CID174512130
Molecular FormulaC36H31FN2O2
Molecular Weight542.65 g/mol
Exact Mass542.24
IUPAC Name[1-(1H-azepin-2-yl)-5-(5-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone
SMILESCCC1CN=C(C2=c3c(ccc4c3=CC(C(=O)c3ccc(F)cc3)CC4C3=CC=CC=CN3)-c3ccccc3C2)O1
InChIInChI=1S/C36H31FN2O2/c1-2-26-21-39-36(41-26)32-18-23-8-5-6-9-27(23)29-16-15-28-30(33-10-4-3-7-17-38-33)19-24(20-31(28)34(29)32)35(40)22-11-13-25(37)14-12-22/h3-17,20,24,26,30,38H,2,18-19,21H2,1H3
InChIKeyMCAIXYATDMZCHU-UHFFFAOYSA-N
XLogP5.73
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-(1H-azepin-2-yl)-5-(5-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone with MolForge

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Related Compounds

[1-(1H-azepin-2-yl)-7-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone
CID 174511550
[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-phenyldiazenylphenyl)methanone
CID 174511768
[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(2-fluorophenyl)methanone
CID 174525590
[1-(1H-azepin-2-yl)-8-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(2-methoxyphenyl)methanone
CID 174511829
[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone
CID 174525712
[1-(1H-azepin-2-yl)-9-(3-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone
CID 174511945
[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(3-methyl-5-phenyl-1,2-oxazol-4-yl)methanone
CID 175250982
[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 174511533
1-[1-(1H-azepin-2-yl)-9-(2-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]ethanone
CID 174511852
2-(3-benzyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine
CID 174511557
1H-azepine;(1-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-methoxyphenyl)methanone
CID 174511731
[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
CID 174525631

Frequently Asked Questions

What is the IUPAC name of [1-(1H-azepin-2-yl)-5-(5-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [1-(1H-azepin-2-yl)-5-(5-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone (CID 174512130) is [1-(1H-azepin-2-yl)-5-(5-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [1-(1H-azepin-2-yl)-5-(5-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [1-(1H-azepin-2-yl)-5-(5-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone is CCC1CN=C(C2=c3c(ccc4c3=CC(C(=O)c3ccc(F)cc3)CC4C3=CC=CC=CN3)-c3ccccc3C2)O1.
What is the InChIKey of [1-(1H-azepin-2-yl)-5-(5-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone?
The InChIKey is MCAIXYATDMZCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN2O2/c1-2-26-21-39-36(41-26)32-18-23-8-5-6-9-27(23)29-16-15-28-30(33-10-4-3-7-17-38-33)19-24(20-31(28)34(29)32)35(40)22-11-13-25(37)14-12-22/h3-17,20,24,26,30,38H,2,18-19,21H2,1H3.
What are the key properties of [1-(1H-azepin-2-yl)-5-(5-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone?
[1-(1H-azepin-2-yl)-5-(5-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone has a molecular weight of 542.65 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-azepin-2-yl)-5-(5-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 174512130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).