1H-azepine;[3-(dichloromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone

C32H27Cl2NO — CID 175250893

IUPAC1H-azepine;[3-(dichloromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESC1=CC=CNC=C1.O=C(c1cccc(C(Cl)Cl)c1)C1C=c2c(ccc3c2=CCc2ccccc2-3)CC1
InChIInChI=1S/C26H20Cl2O.C6H7N/c27-26(28)20-6-3-5-18(14-20)25(29)19-9-8-17-11-12-22-21-7-2-1-4-16(21)10-13-23(22)24(17)15-19;1-2-4-6-7-5-3-1/h1-7,11-15,19,26H,8-10H2;1-7H
InChIKeyYYYBTAKCQPEMNE-UHFFFAOYSA-N
MW512.48 g/mol
LogP6.57
Rot. Bonds3

About 1H-azepine;[3-(dichloromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone

1H-azepine;[3-(dichloromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone (PubChem CID 175250893) has the molecular formula C32H27Cl2NO and a molecular weight of 512.48 g/mol. Its IUPAC name is 1H-azepine;[3-(dichloromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone.

Molecular Properties

Compound Name1H-azepine;[3-(dichloromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
PubChem CID175250893
Molecular FormulaC32H27Cl2NO
Molecular Weight512.48 g/mol
Exact Mass511.15
IUPAC Name1H-azepine;[3-(dichloromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
SMILESC1=CC=CNC=C1.O=C(c1cccc(C(Cl)Cl)c1)C1C=c2c(ccc3c2=CCc2ccccc2-3)CC1
InChIInChI=1S/C26H20Cl2O.C6H7N/c27-26(28)20-6-3-5-18(14-20)25(29)19-9-8-17-11-12-22-21-7-2-1-4-16(21)10-13-23(22)24(17)15-19;1-2-4-6-7-5-3-1/h1-7,11-15,19,26H,8-10H2;1-7H
InChIKeyYYYBTAKCQPEMNE-UHFFFAOYSA-N
XLogP6.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.48
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1H-azepine;2,1,3-benzothiadiazol-5-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525826
1H-azepine;pyridin-3-yl(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174525730
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
(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
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
(4-methyl-3-nitrophenyl)-(1,2,3,6-tetrahydrochrysen-3-yl)methanone
CID 174511667
1H-azepine;(1-ethyl-1,2,3,6-tetrahydrochrysen-3-yl)-(4-methoxyphenyl)methanone
CID 174511731
[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;[3-(dichloromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The IUPAC name of 1H-azepine;[3-(dichloromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone (CID 175250893) is 1H-azepine;[3-(dichloromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone.
What is the SMILES notation for 1H-azepine;[3-(dichloromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The canonical SMILES for 1H-azepine;[3-(dichloromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone is C1=CC=CNC=C1.O=C(c1cccc(C(Cl)Cl)c1)C1C=c2c(ccc3c2=CCc2ccccc2-3)CC1.
What is the InChIKey of 1H-azepine;[3-(dichloromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
The InChIKey is YYYBTAKCQPEMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2O.C6H7N/c27-26(28)20-6-3-5-18(14-20)25(29)19-9-8-17-11-12-22-21-7-2-1-4-16(21)10-13-23(22)24(17)15-19;1-2-4-6-7-5-3-1/h1-7,11-15,19,26H,8-10H2;1-7H.
What are the key properties of 1H-azepine;[3-(dichloromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone?
1H-azepine;[3-(dichloromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone has a molecular weight of 512.48 g/mol, XLogP of 6.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-azepine;[3-(dichloromethyl)phenyl]-(1,2,3,6-tetrahydrochrysen-3-yl)methanone is sourced from PubChem (CID 175250893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).