[1-(1H-azepin-2-yl)-8-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(2-methoxyphenyl)methanone

C32H26FNO2 — CID 174511829

IUPAC[1-(1H-azepin-2-yl)-8-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)C1C=c2c(ccc3c2=CCc2cc(F)ccc2-3)C(C2=CC=CC=CN2)C1
InChIInChI=1S/C32H26FNO2/c1-36-31-9-5-4-7-27(31)32(35)21-18-28-25-12-10-20-17-22(33)11-13-23(20)24(25)14-15-26(28)29(19-21)30-8-3-2-6-16-34-30/h2-9,11-18,21,29,34H,10,19H2,1H3
InChIKeyGSHRBCFGZLEJDJ-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.16
Rot. Bonds4

About [1-(1H-azepin-2-yl)-8-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(2-methoxyphenyl)methanone

[1-(1H-azepin-2-yl)-8-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(2-methoxyphenyl)methanone (PubChem CID 174511829) has the molecular formula C32H26FNO2 and a molecular weight of 475.56 g/mol. Its IUPAC name is [1-(1H-azepin-2-yl)-8-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(1H-azepin-2-yl)-8-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(2-methoxyphenyl)methanone
PubChem CID174511829
Molecular FormulaC32H26FNO2
Molecular Weight475.56 g/mol
Exact Mass475.19
IUPAC Name[1-(1H-azepin-2-yl)-8-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)C1C=c2c(ccc3c2=CCc2cc(F)ccc2-3)C(C2=CC=CC=CN2)C1
InChIInChI=1S/C32H26FNO2/c1-36-31-9-5-4-7-27(31)32(35)21-18-28-25-12-10-20-17-22(33)11-13-23(20)24(25)14-15-26(28)29(19-21)30-8-3-2-6-16-34-30/h2-9,11-18,21,29,34H,10,19H2,1H3
InChIKeyGSHRBCFGZLEJDJ-UHFFFAOYSA-N
XLogP5.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [1-(1H-azepin-2-yl)-8-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(2-methoxyphenyl)methanone with MolForge

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Related Compounds

[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)-5-(5-ethyl-4,5-dihydro-1,3-oxazol-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone
CID 174512130
1H-azepine;(9-fluoro-1,1-dimethyl-3,6-dihydro-2H-chrysen-3-yl)-(4-fluorophenyl)methanone
CID 174511903
(8-fluoro-2-methyl-1,2,3,6-tetrahydrochrysen-1-yl)-(4-fluorophenyl)methanone
CID 174512004
(3-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525868
(2-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-fluorophenyl)methanone
CID 174525417
5-fluoro-1-(2-methoxyphenyl)-2,3-dihydro-1H-isoindole
CID 84737138
[8-cyclopropyl-3-(4-fluorobenzoyl)-1,1-dimethyl-3,6-dihydro-2H-chrysen-2-yl] carbamate
CID 174511664
(2-methoxyphenyl)-piperidin-4-ylmethanone
CID 20613843
(3-fluorophenyl)-[5-(2-methoxyphenyl)-3-(4-methylphenyl)cyclopent-2-en-1-yl]methanone
CID 58025782
(2-amino-3-methoxyphenyl)-(3,5-difluorophenyl)methanone
CID 107469180

Frequently Asked Questions

What is the IUPAC name of [1-(1H-azepin-2-yl)-8-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [1-(1H-azepin-2-yl)-8-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(2-methoxyphenyl)methanone (CID 174511829) is [1-(1H-azepin-2-yl)-8-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [1-(1H-azepin-2-yl)-8-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [1-(1H-azepin-2-yl)-8-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)C1C=c2c(ccc3c2=CCc2cc(F)ccc2-3)C(C2=CC=CC=CN2)C1.
What is the InChIKey of [1-(1H-azepin-2-yl)-8-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(2-methoxyphenyl)methanone?
The InChIKey is GSHRBCFGZLEJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FNO2/c1-36-31-9-5-4-7-27(31)32(35)21-18-28-25-12-10-20-17-22(33)11-13-23(20)24(25)14-15-26(28)29(19-21)30-8-3-2-6-16-34-30/h2-9,11-18,21,29,34H,10,19H2,1H3.
What are the key properties of [1-(1H-azepin-2-yl)-8-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(2-methoxyphenyl)methanone?
[1-(1H-azepin-2-yl)-8-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(2-methoxyphenyl)methanone has a molecular weight of 475.56 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-azepin-2-yl)-8-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 174511829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).