1H-azepine;furan-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone

C29H25NO2 — CID 174525764

IUPAC1H-azepine;furan-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESC1=CC=CNC=C1.O=C(c1ccoc1)C1C=c2c(ccc3c2=CCc2ccccc2-3)CC1
InChIInChI=1S/C23H18O2.C6H7N/c24-23(18-11-12-25-14-18)17-6-5-16-8-9-20-19-4-2-1-3-15(19)7-10-21(20)22(16)13-17;1-2-4-6-7-5-3-1/h1-4,8-14,17H,5-7H2;1-7H
InChIKeyVBAFOEIXRMNDRK-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.68
Rot. Bonds2

About 1H-azepine;furan-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone

1H-azepine;furan-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone (PubChem CID 174525764) has the molecular formula C29H25NO2 and a molecular weight of 419.52 g/mol. Its IUPAC name is 1H-azepine;furan-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone.

Molecular Properties

Compound Name1H-azepine;furan-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
PubChem CID174525764
Molecular FormulaC29H25NO2
Molecular Weight419.52 g/mol
Exact Mass419.19
IUPAC Name1H-azepine;furan-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESC1=CC=CNC=C1.O=C(c1ccoc1)C1C=c2c(ccc3c2=CCc2ccccc2-3)CC1
InChIInChI=1S/C23H18O2.C6H7N/c24-23(18-11-12-25-14-18)17-6-5-16-8-9-20-19-4-2-1-3-15(19)7-10-21(20)22(16)13-17;1-2-4-6-7-5-3-1/h1-4,8-14,17H,5-7H2;1-7H
InChIKeyVBAFOEIXRMNDRK-UHFFFAOYSA-N
XLogP4.68
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1H-azepine;pyridin-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525730
1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175248021
1H-azepine;2,1,3-benzothiadiazol-5-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525826
1H-azepine;[3-(dichloromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175250893
phenyl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511724
1H-azepine;(2-bromo-4-methylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175250927
1H-azepine;[5-(2-methyl-1,3-thiazol-4-yl)-1,2-oxazol-3-yl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511581
(3-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525868
(6-morpholin-4-yl-3-pyridinyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511690
(4-methyl-3-nitrophenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511667
1-benzothiophen-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175250910
[3-nitro-5-(trifluoromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511589

Frequently Asked Questions

What is the IUPAC name of 1H-azepine;furan-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The IUPAC name of 1H-azepine;furan-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone (CID 174525764) is 1H-azepine;furan-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone.
What is the SMILES notation for 1H-azepine;furan-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The canonical SMILES for 1H-azepine;furan-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone is C1=CC=CNC=C1.O=C(c1ccoc1)C1C=c2c(ccc3c2=CCc2ccccc2-3)CC1.
What is the InChIKey of 1H-azepine;furan-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The InChIKey is VBAFOEIXRMNDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O2.C6H7N/c24-23(18-11-12-25-14-18)17-6-5-16-8-9-20-19-4-2-1-3-15(19)7-10-21(20)22(16)13-17;1-2-4-6-7-5-3-1/h1-4,8-14,17H,5-7H2;1-7H.
What are the key properties of 1H-azepine;furan-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
1H-azepine;furan-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone has a molecular weight of 419.52 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;furan-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone is sourced from PubChem (CID 174525764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).