[1-(1H-azepin-2-yl)-7-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone

C31H23F2NO — CID 174511550

IUPAC[1-(1H-azepin-2-yl)-7-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)C1C=c2c(ccc3c2=CCc2c(F)cccc2-3)C(C2=CC=CC=CN2)C1
InChIInChI=1S/C31H23F2NO/c32-21-10-8-19(9-11-21)31(35)20-17-27-24-14-15-26-22(5-4-6-29(26)33)23(24)12-13-25(27)28(18-20)30-7-2-1-3-16-34-30/h1-14,16-17,20,28,34H,15,18H2
InChIKeyRQJKTPSNXXOQGW-UHFFFAOYSA-N
MW463.53 g/mol
LogP5.29
Rot. Bonds3

About [1-(1H-azepin-2-yl)-7-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone

[1-(1H-azepin-2-yl)-7-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone (PubChem CID 174511550) has the molecular formula C31H23F2NO and a molecular weight of 463.53 g/mol. Its IUPAC name is [1-(1H-azepin-2-yl)-7-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[1-(1H-azepin-2-yl)-7-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone
PubChem CID174511550
Molecular FormulaC31H23F2NO
Molecular Weight463.53 g/mol
Exact Mass463.17
IUPAC Name[1-(1H-azepin-2-yl)-7-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)C1C=c2c(ccc3c2=CCc2c(F)cccc2-3)C(C2=CC=CC=CN2)C1
InChIInChI=1S/C31H23F2NO/c32-21-10-8-19(9-11-21)31(35)20-17-27-24-14-15-26-22(5-4-6-29(26)33)23(24)12-13-25(27)28(18-20)30-7-2-1-3-16-34-30/h1-14,16-17,20,28,34H,15,18H2
InChIKeyRQJKTPSNXXOQGW-UHFFFAOYSA-N
XLogP5.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.53
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(1H-azepin-2-yl)-7-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [1-(1H-azepin-2-yl)-7-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone (CID 174511550) is [1-(1H-azepin-2-yl)-7-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [1-(1H-azepin-2-yl)-7-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [1-(1H-azepin-2-yl)-7-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)C1C=c2c(ccc3c2=CCc2c(F)cccc2-3)C(C2=CC=CC=CN2)C1.
What is the InChIKey of [1-(1H-azepin-2-yl)-7-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone?
The InChIKey is RQJKTPSNXXOQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2NO/c32-21-10-8-19(9-11-21)31(35)20-17-27-24-14-15-26-22(5-4-6-29(26)33)23(24)12-13-25(27)28(18-20)30-7-2-1-3-16-34-30/h1-14,16-17,20,28,34H,15,18H2.
What are the key properties of [1-(1H-azepin-2-yl)-7-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone?
[1-(1H-azepin-2-yl)-7-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone has a molecular weight of 463.53 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-azepin-2-yl)-7-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 174511550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).