1H-azepine;(9-fluoro-1,1-dimethyl-3,6-dihydro-2H-chrysen-3-yl)-(4-fluorophenyl)methanone

C33H29F2NO — CID 174511903

IUPAC1H-azepine;(9-fluoro-1,1-dimethyl-3,6-dihydro-2H-chrysen-3-yl)-(4-fluorophenyl)methanone
SMILESC1=CC=CNC=C1.CC1(C)CC(C(=O)c2ccc(F)cc2)C=c2c1ccc1c2=CCc2ccc(F)cc2-1
InChIInChI=1S/C27H22F2O.C6H7N/c1-27(2)15-18(26(30)17-4-7-19(28)8-5-17)13-24-22-10-6-16-3-9-20(29)14-23(16)21(22)11-12-25(24)27;1-2-4-6-7-5-3-1/h3-5,7-14,18H,6,15H2,1-2H3;1-7H
InChIKeyXZYAMSFFEIPULC-UHFFFAOYSA-N
MW493.60 g/mol
LogP6.10
Rot. Bonds2

About 1H-azepine;(9-fluoro-1,1-dimethyl-3,6-dihydro-2H-chrysen-3-yl)-(4-fluorophenyl)methanone

1H-azepine;(9-fluoro-1,1-dimethyl-3,6-dihydro-2H-chrysen-3-yl)-(4-fluorophenyl)methanone (PubChem CID 174511903) has the molecular formula C33H29F2NO and a molecular weight of 493.60 g/mol. Its IUPAC name is 1H-azepine;(9-fluoro-1,1-dimethyl-3,6-dihydro-2H-chrysen-3-yl)-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name1H-azepine;(9-fluoro-1,1-dimethyl-3,6-dihydro-2H-chrysen-3-yl)-(4-fluorophenyl)methanone
PubChem CID174511903
Molecular FormulaC33H29F2NO
Molecular Weight493.60 g/mol
Exact Mass493.22
IUPAC Name1H-azepine;(9-fluoro-1,1-dimethyl-3,6-dihydro-2H-chrysen-3-yl)-(4-fluorophenyl)methanone
SMILESC1=CC=CNC=C1.CC1(C)CC(C(=O)c2ccc(F)cc2)C=c2c1ccc1c2=CCc2ccc(F)cc2-1
InChIInChI=1S/C27H22F2O.C6H7N/c1-27(2)15-18(26(30)17-4-7-19(28)8-5-17)13-24-22-10-6-16-3-9-20(29)14-23(16)21(22)11-12-25(24)27;1-2-4-6-7-5-3-1/h3-5,7-14,18H,6,15H2,1-2H3;1-7H
InChIKeyXZYAMSFFEIPULC-UHFFFAOYSA-N
XLogP6.10
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1H-azepine;(9-fluoro-1,1-dimethyl-3,6-dihydro-2H-chrysen-3-yl)-(4-fluorophenyl)methanone with MolForge

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Related Compounds

1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175248021
[1-(1H-azepin-2-yl)-9-(3-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone
CID 174511945
1H-azepine;(1-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-methoxyphenyl)methanone
CID 174511731
1H-azepine;furan-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525764
(8-fluoro-2-methyl-1,2,3,6-tetrahydrochrysen-1-yl)-(4-fluorophenyl)methanone
CID 174512004
[8-cyclopropyl-3-(4-fluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-chrysen-2-yl] carbamate
CID 174511664
(2-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-fluorophenyl)methanone
CID 174525417
1H-azepine;(2-bromo-4-methylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175250927
[1-(1H-azepin-2-yl)-7-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone
CID 174511550
1H-azepine;(2-bromo-5-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511733
[1-(1H-azepin-2-yl)-8-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(2-methoxyphenyl)methanone
CID 174511829
(4-fluorophenyl)-(1,2,3,6-tetrahydrochrysen-1-yl)methanone
CID 174525414

Frequently Asked Questions

What is the IUPAC name of 1H-azepine;(9-fluoro-1,1-dimethyl-3,6-dihydro-2H-chrysen-3-yl)-(4-fluorophenyl)methanone?
The IUPAC name of 1H-azepine;(9-fluoro-1,1-dimethyl-3,6-dihydro-2H-chrysen-3-yl)-(4-fluorophenyl)methanone (CID 174511903) is 1H-azepine;(9-fluoro-1,1-dimethyl-3,6-dihydro-2H-chrysen-3-yl)-(4-fluorophenyl)methanone.
What is the SMILES notation for 1H-azepine;(9-fluoro-1,1-dimethyl-3,6-dihydro-2H-chrysen-3-yl)-(4-fluorophenyl)methanone?
The canonical SMILES for 1H-azepine;(9-fluoro-1,1-dimethyl-3,6-dihydro-2H-chrysen-3-yl)-(4-fluorophenyl)methanone is C1=CC=CNC=C1.CC1(C)CC(C(=O)c2ccc(F)cc2)C=c2c1ccc1c2=CCc2ccc(F)cc2-1.
What is the InChIKey of 1H-azepine;(9-fluoro-1,1-dimethyl-3,6-dihydro-2H-chrysen-3-yl)-(4-fluorophenyl)methanone?
The InChIKey is XZYAMSFFEIPULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2O.C6H7N/c1-27(2)15-18(26(30)17-4-7-19(28)8-5-17)13-24-22-10-6-16-3-9-20(29)14-23(16)21(22)11-12-25(24)27;1-2-4-6-7-5-3-1/h3-5,7-14,18H,6,15H2,1-2H3;1-7H.
What are the key properties of 1H-azepine;(9-fluoro-1,1-dimethyl-3,6-dihydro-2H-chrysen-3-yl)-(4-fluorophenyl)methanone?
1H-azepine;(9-fluoro-1,1-dimethyl-3,6-dihydro-2H-chrysen-3-yl)-(4-fluorophenyl)methanone has a molecular weight of 493.60 g/mol, XLogP of 6.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;(9-fluoro-1,1-dimethyl-3,6-dihydro-2H-chrysen-3-yl)-(4-fluorophenyl)methanone is sourced from PubChem (CID 174511903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).