[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(3-methyl-5-phenyl-1,2-oxazol-4-yl)methanone

C35H28N2O2 — CID 175250982

IUPAC[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(3-methyl-5-phenyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(-c2ccccc2)c1C(=O)C1C=c2c(ccc3c2=CCc2ccccc2-3)C(C2=CC=CC=CN2)C1
InChIInChI=1S/C35H28N2O2/c1-22-33(35(39-37-22)24-11-4-2-5-12-24)34(38)25-20-30-28-16-15-23-10-7-8-13-26(23)27(28)17-18-29(30)31(21-25)32-14-6-3-9-19-36-32/h2-14,16-20,25,31,36H,15,21H2,1H3
InChIKeyDUOPACVTWSLWSV-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.98
Rot. Bonds4

About [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(3-methyl-5-phenyl-1,2-oxazol-4-yl)methanone

[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(3-methyl-5-phenyl-1,2-oxazol-4-yl)methanone (PubChem CID 175250982) has the molecular formula C35H28N2O2 and a molecular weight of 508.62 g/mol. Its IUPAC name is [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(3-methyl-5-phenyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(3-methyl-5-phenyl-1,2-oxazol-4-yl)methanone
PubChem CID175250982
Molecular FormulaC35H28N2O2
Molecular Weight508.62 g/mol
Exact Mass508.22
IUPAC Name[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(3-methyl-5-phenyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(-c2ccccc2)c1C(=O)C1C=c2c(ccc3c2=CCc2ccccc2-3)C(C2=CC=CC=CN2)C1
InChIInChI=1S/C35H28N2O2/c1-22-33(35(39-37-22)24-11-4-2-5-12-24)34(38)25-20-30-28-16-15-23-10-7-8-13-26(23)27(28)17-18-29(30)31(21-25)32-14-6-3-9-19-36-32/h2-14,16-20,25,31,36H,15,21H2,1H3
InChIKeyDUOPACVTWSLWSV-UHFFFAOYSA-N
XLogP5.98
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(2-fluorophenyl)methanone
CID 174525590
[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-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone
CID 174525712
2-[3-(benzenesulfonyl)-1,2,3,6-tetrahydrochrysen-1-yl]-1H-azepine
CID 175247997
[1-(1H-azepin-2-yl)-8-fluoro-1,2,3,6-tetrahydrochrysen-3-yl]-(2-methoxyphenyl)methanone
CID 174511829
[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)-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]-[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
1H-azepine;(1-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-methoxyphenyl)methanone
CID 174511731
1H-azepine;furan-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525764
(4-fluorophenyl)-(1,2,3,6-tetrahydrochrysen-1-yl)methanone
CID 174525414

Frequently Asked Questions

What is the IUPAC name of [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(3-methyl-5-phenyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(3-methyl-5-phenyl-1,2-oxazol-4-yl)methanone (CID 175250982) is [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(3-methyl-5-phenyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(3-methyl-5-phenyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(3-methyl-5-phenyl-1,2-oxazol-4-yl)methanone is Cc1noc(-c2ccccc2)c1C(=O)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]-(3-methyl-5-phenyl-1,2-oxazol-4-yl)methanone?
The InChIKey is DUOPACVTWSLWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N2O2/c1-22-33(35(39-37-22)24-11-4-2-5-12-24)34(38)25-20-30-28-16-15-23-10-7-8-13-26(23)27(28)17-18-29(30)31(21-25)32-14-6-3-9-19-36-32/h2-14,16-20,25,31,36H,15,21H2,1H3.
What are the key properties of [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(3-methyl-5-phenyl-1,2-oxazol-4-yl)methanone?
[1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(3-methyl-5-phenyl-1,2-oxazol-4-yl)methanone has a molecular weight of 508.62 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-azepin-2-yl)-1,2,3,6-tetrahydrochrysen-3-yl]-(3-methyl-5-phenyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 175250982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).