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

C31H24FNO — CID 174525590

IUPAC[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)C1C=c2c(ccc3c2=CCc2ccccc2-3)C(C2=CC=CC=CN2)C1
InChIInChI=1S/C31H24FNO/c32-29-11-6-5-10-26(29)31(34)21-18-27-24-14-13-20-8-3-4-9-22(20)23(24)15-16-25(27)28(19-21)30-12-2-1-7-17-33-30/h1-12,14-18,21,28,33H,13,19H2
InChIKeyNJLRJSDTXJXNPG-UHFFFAOYSA-N
MW445.54 g/mol
LogP5.15
Rot. Bonds3

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

[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(2-fluorophenyl)methanone (PubChem CID 174525590) has the molecular formula C31H24FNO and a molecular weight of 445.54 g/mol. Its IUPAC name is [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(2-fluorophenyl)methanone
PubChem CID174525590
Molecular FormulaC31H24FNO
Molecular Weight445.54 g/mol
Exact Mass445.18
IUPAC Name[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(2-fluorophenyl)methanone
SMILESO=C(c1ccccc1F)C1C=c2c(ccc3c2=CCc2ccccc2-3)C(C2=CC=CC=CN2)C1
InChIInChI=1S/C31H24FNO/c32-29-11-6-5-10-26(29)31(34)21-18-27-24-14-13-20-8-3-4-9-22(20)23(24)15-16-25(27)28(19-21)30-12-2-1-7-17-33-30/h1-12,14-18,21,28,33H,13,19H2
InChIKeyNJLRJSDTXJXNPG-UHFFFAOYSA-N
XLogP5.15
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.54
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 174511533
[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-phenyldiazenylphenyl)methanone
CID 174511768
[1-(1H-azepin-2-yl)-8-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(2-methoxyphenyl)methanone
CID 174511829
[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]-(3-methyl-5-phenyl-1,2-oxazol-4-yl)methanone
CID 175250982
[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone
CID 174525712
2-[3-(benzenesulfonyl)-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine
CID 175247997
2-(3-benzyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine
CID 174511557
[1-(1H-azepin-2-yl)-9-(3-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone
CID 174511945
1-[1-(1H-azepin-2-yl)-9-(2-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]ethanone
CID 174511852
[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
CID 174525631
2-[3-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine
CID 174525662

Frequently Asked Questions

What is the IUPAC name of [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(2-fluorophenyl)methanone (CID 174525590) is [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(2-fluorophenyl)methanone is O=C(c1ccccc1F)C1C=c2c(ccc3c2=CCc2ccccc2-3)C(C2=CC=CC=CN2)C1.
What is the InChIKey of [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(2-fluorophenyl)methanone?
The InChIKey is NJLRJSDTXJXNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FNO/c32-29-11-6-5-10-26(29)31(34)21-18-27-24-14-13-20-8-3-4-9-22(20)23(24)15-16-25(27)28(19-21)30-12-2-1-7-17-33-30/h1-12,14-18,21,28,33H,13,19H2.
What are the key properties of [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(2-fluorophenyl)methanone?
[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(2-fluorophenyl)methanone has a molecular weight of 445.54 g/mol, XLogP of 5.15, 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)-1,2,3,6-tetrahydrochrysen-3-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 174525590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).