1H-azepine;2,1,3-benzothiadiazol-5-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone

C31H25N3OS — CID 174525826

IUPAC1H-azepine;2,1,3-benzothiadiazol-5-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESC1=CC=CNC=C1.O=C(c1ccc2nsnc2c1)C1C=c2c(ccc3c2=CCc2ccccc2-3)CC1
InChIInChI=1S/C25H18N2OS.C6H7N/c28-25(18-9-12-23-24(14-18)27-29-26-23)17-6-5-16-8-10-20-19-4-2-1-3-15(19)7-11-21(20)22(16)13-17;1-2-4-6-7-5-3-1/h1-4,8-14,17H,5-7H2;1-7H
InChIKeyZCYICVPVEMNIFM-UHFFFAOYSA-N
MW487.63 g/mol
LogP5.09
Rot. Bonds2

About 1H-azepine;2,1,3-benzothiadiazol-5-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone

1H-azepine;2,1,3-benzothiadiazol-5-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone (PubChem CID 174525826) has the molecular formula C31H25N3OS and a molecular weight of 487.63 g/mol. Its IUPAC name is 1H-azepine;2,1,3-benzothiadiazol-5-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone.

Molecular Properties

Compound Name1H-azepine;2,1,3-benzothiadiazol-5-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
PubChem CID174525826
Molecular FormulaC31H25N3OS
Molecular Weight487.63 g/mol
Exact Mass487.17
IUPAC Name1H-azepine;2,1,3-benzothiadiazol-5-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESC1=CC=CNC=C1.O=C(c1ccc2nsnc2c1)C1C=c2c(ccc3c2=CCc2ccccc2-3)CC1
InChIInChI=1S/C25H18N2OS.C6H7N/c28-25(18-9-12-23-24(14-18)27-29-26-23)17-6-5-16-8-10-20-19-4-2-1-3-15(19)7-11-21(20)22(16)13-17;1-2-4-6-7-5-3-1/h1-4,8-14,17H,5-7H2;1-7H
InChIKeyZCYICVPVEMNIFM-UHFFFAOYSA-N
XLogP5.09
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.63
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1H-azepine;pyridin-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525730
1H-azepine;[3-(dichloromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175250893
1H-azepine;furan-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525764
1H-azepine;(4-benzylphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175248021
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
1H-azepine;(2-bromo-5-methoxyphenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511733
(4-methyl-3-nitrophenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511667
(6-morpholin-4-yl-3-pyridinyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511690
1-benzothiophen-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 175250910

Frequently Asked Questions

What is the IUPAC name of 1H-azepine;2,1,3-benzothiadiazol-5-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The IUPAC name of 1H-azepine;2,1,3-benzothiadiazol-5-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone (CID 174525826) is 1H-azepine;2,1,3-benzothiadiazol-5-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone.
What is the SMILES notation for 1H-azepine;2,1,3-benzothiadiazol-5-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The canonical SMILES for 1H-azepine;2,1,3-benzothiadiazol-5-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone is C1=CC=CNC=C1.O=C(c1ccc2nsnc2c1)C1C=c2c(ccc3c2=CCc2ccccc2-3)CC1.
What is the InChIKey of 1H-azepine;2,1,3-benzothiadiazol-5-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The InChIKey is ZCYICVPVEMNIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2OS.C6H7N/c28-25(18-9-12-23-24(14-18)27-29-26-23)17-6-5-16-8-10-20-19-4-2-1-3-15(19)7-11-21(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;2,1,3-benzothiadiazol-5-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
1H-azepine;2,1,3-benzothiadiazol-5-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone has a molecular weight of 487.63 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;2,1,3-benzothiadiazol-5-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone is sourced from PubChem (CID 174525826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).