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

C33H29NO2 — CID 174511852

IUPAC1-[1-(1H-azepin-2-yl)-9-(2-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]ethanone
SMILESCOc1ccccc1-c1ccc2c(c1)-c1ccc3c(c1=CC2)=CC(C(C)=O)CC3C1=CC=CC=CN1
InChIInChI=1S/C33H29NO2/c1-21(35)24-19-30-27-14-13-22-11-12-23(25-8-5-6-10-33(25)36-2)18-29(22)26(27)15-16-28(30)31(20-24)32-9-4-3-7-17-34-32/h3-12,14-19,24,31,34H,13,20H2,1-2H3
InChIKeyZCLISWWEUPSSSQ-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.40
Rot. Bonds4

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

1-[1-(1H-azepin-2-yl)-9-(2-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]ethanone (PubChem CID 174511852) has the molecular formula C33H29NO2 and a molecular weight of 471.60 g/mol. Its IUPAC name is 1-[1-(1H-azepin-2-yl)-9-(2-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(1H-azepin-2-yl)-9-(2-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]ethanone
PubChem CID174511852
Molecular FormulaC33H29NO2
Molecular Weight471.60 g/mol
Exact Mass471.22
IUPAC Name1-[1-(1H-azepin-2-yl)-9-(2-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]ethanone
SMILESCOc1ccccc1-c1ccc2c(c1)-c1ccc3c(c1=CC2)=CC(C(C)=O)CC3C1=CC=CC=CN1
InChIInChI=1S/C33H29NO2/c1-21(35)24-19-30-27-14-13-22-11-12-23(25-8-5-6-10-33(25)36-2)18-29(22)26(27)15-16-28(30)31(20-24)32-9-4-3-7-17-34-32/h3-12,14-19,24,31,34H,13,20H2,1-2H3
InChIKeyZCLISWWEUPSSSQ-UHFFFAOYSA-N
XLogP5.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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)-8-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(2-methoxyphenyl)methanone
CID 174511829
[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(2-fluorophenyl)methanone
CID 174525590
2-[3-(3,4-dimethoxyphenyl)sulfonyl-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine
CID 174525662
[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(4-phenyldiazenylphenyl)methanone
CID 174511768
[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]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 174511533
[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]-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone
CID 174525712
2-(3-benzyl-1,2,3,6-tetrahydrochrysen-1-yl)-1H-azepine
CID 174511557
[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanone
CID 174525631
[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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-azepin-2-yl)-9-(2-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]ethanone?
The IUPAC name of 1-[1-(1H-azepin-2-yl)-9-(2-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]ethanone (CID 174511852) is 1-[1-(1H-azepin-2-yl)-9-(2-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]ethanone.
What is the SMILES notation for 1-[1-(1H-azepin-2-yl)-9-(2-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]ethanone?
The canonical SMILES for 1-[1-(1H-azepin-2-yl)-9-(2-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]ethanone is COc1ccccc1-c1ccc2c(c1)-c1ccc3c(c1=CC2)=CC(C(C)=O)CC3C1=CC=CC=CN1.
What is the InChIKey of 1-[1-(1H-azepin-2-yl)-9-(2-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]ethanone?
The InChIKey is ZCLISWWEUPSSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO2/c1-21(35)24-19-30-27-14-13-22-11-12-23(25-8-5-6-10-33(25)36-2)18-29(22)26(27)15-16-28(30)31(20-24)32-9-4-3-7-17-34-32/h3-12,14-19,24,31,34H,13,20H2,1-2H3.
What are the key properties of 1-[1-(1H-azepin-2-yl)-9-(2-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]ethanone?
1-[1-(1H-azepin-2-yl)-9-(2-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]ethanone has a molecular weight of 471.60 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-azepin-2-yl)-9-(2-methoxyphenyl)-1,2,3,6-tetrahydrochrysen-3-yl]ethanone is sourced from PubChem (CID 174511852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).