[1-(1H-azepin-2-yl)-9-(3-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone

C38H30FNO2 — CID 174511945

IUPAC[1-(1H-azepin-2-yl)-9-(3-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone
SMILESCOc1cccc(-c2ccc3c(c2)-c2ccc4c(c2=CC3)=CC(C(=O)c2ccc(F)cc2)CC4C2=CC=CC=CN2)c1
InChIInChI=1S/C38H30FNO2/c1-42-30-7-5-6-26(20-30)27-10-9-24-13-16-32-31(34(24)21-27)17-18-33-35(32)22-28(38(41)25-11-14-29(39)15-12-25)23-36(33)37-8-3-2-4-19-40-37/h2-12,14-22,28,36,40H,13,23H2,1H3
InChIKeyUOGZUAJVUMCMFB-UHFFFAOYSA-N
MW551.66 g/mol
LogP6.83
Rot. Bonds5

About [1-(1H-azepin-2-yl)-9-(3-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone

[1-(1H-azepin-2-yl)-9-(3-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone (PubChem CID 174511945) has the molecular formula C38H30FNO2 and a molecular weight of 551.66 g/mol. Its IUPAC name is [1-(1H-azepin-2-yl)-9-(3-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[1-(1H-azepin-2-yl)-9-(3-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone
PubChem CID174511945
Molecular FormulaC38H30FNO2
Molecular Weight551.66 g/mol
Exact Mass551.23
IUPAC Name[1-(1H-azepin-2-yl)-9-(3-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone
SMILESCOc1cccc(-c2ccc3c(c2)-c2ccc4c(c2=CC3)=CC(C(=O)c2ccc(F)cc2)CC4C2=CC=CC=CN2)c1
InChIInChI=1S/C38H30FNO2/c1-42-30-7-5-6-26(20-30)27-10-9-24-13-16-32-31(34(24)21-27)17-18-33-35(32)22-28(38(41)25-11-14-29(39)15-12-25)23-36(33)37-8-3-2-4-19-40-37/h2-12,14-22,28,36,40H,13,23H2,1H3
InChIKeyUOGZUAJVUMCMFB-UHFFFAOYSA-N
XLogP6.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.66
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(1H-azepin-2-yl)-9-(3-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [1-(1H-azepin-2-yl)-9-(3-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone (CID 174511945) is [1-(1H-azepin-2-yl)-9-(3-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [1-(1H-azepin-2-yl)-9-(3-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [1-(1H-azepin-2-yl)-9-(3-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone is COc1cccc(-c2ccc3c(c2)-c2ccc4c(c2=CC3)=CC(C(=O)c2ccc(F)cc2)CC4C2=CC=CC=CN2)c1.
What is the InChIKey of [1-(1H-azepin-2-yl)-9-(3-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone?
The InChIKey is UOGZUAJVUMCMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30FNO2/c1-42-30-7-5-6-26(20-30)27-10-9-24-13-16-32-31(34(24)21-27)17-18-33-35(32)22-28(38(41)25-11-14-29(39)15-12-25)23-36(33)37-8-3-2-4-19-40-37/h2-12,14-22,28,36,40H,13,23H2,1H3.
What are the key properties of [1-(1H-azepin-2-yl)-9-(3-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone?
[1-(1H-azepin-2-yl)-9-(3-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone has a molecular weight of 551.66 g/mol, XLogP of 6.83, 5 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)-9-(3-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 174511945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).