8-(3-ethyl-4-methylphenyl)-4-methyl-2-(2,3,4,9-tetrahydrocyclohepta[b]pyran-4-yl)-2,5-dihydro-1H-3-benzazepine

C30H33NO — CID 143633432

IUPAC8-(3-ethyl-4-methylphenyl)-4-methyl-2-(2,3,4,9-tetrahydrocyclohepta[b]pyran-4-yl)-2,5-dihydro-1H-3-benzazepine
SMILESCCc1cc(-c2ccc3c(c2)CC(C2CCOC4=C2C=CC=CC4)N=C(C)C3)ccc1C
InChIInChI=1S/C30H33NO/c1-4-22-17-24(11-10-20(22)2)25-13-12-23-16-21(3)31-29(19-26(23)18-25)27-14-15-32-30-9-7-5-6-8-28(27)30/h5-8,10-13,17-18,27,29H,4,9,14-16,19H2,1-3H3
InChIKeyYKBYSUDLJNMXOQ-UHFFFAOYSA-N
MW423.60 g/mol
LogP6.96
Rot. Bonds3

About 8-(3-ethyl-4-methylphenyl)-4-methyl-2-(2,3,4,9-tetrahydrocyclohepta[b]pyran-4-yl)-2,5-dihydro-1H-3-benzazepine

8-(3-ethyl-4-methylphenyl)-4-methyl-2-(2,3,4,9-tetrahydrocyclohepta[b]pyran-4-yl)-2,5-dihydro-1H-3-benzazepine (PubChem CID 143633432) has the molecular formula C30H33NO and a molecular weight of 423.60 g/mol. Its IUPAC name is 8-(3-ethyl-4-methylphenyl)-4-methyl-2-(2,3,4,9-tetrahydrocyclohepta[b]pyran-4-yl)-2,5-dihydro-1H-3-benzazepine.

Molecular Properties

Compound Name8-(3-ethyl-4-methylphenyl)-4-methyl-2-(2,3,4,9-tetrahydrocyclohepta[b]pyran-4-yl)-2,5-dihydro-1H-3-benzazepine
PubChem CID143633432
Molecular FormulaC30H33NO
Molecular Weight423.60 g/mol
Exact Mass423.26
IUPAC Name8-(3-ethyl-4-methylphenyl)-4-methyl-2-(2,3,4,9-tetrahydrocyclohepta[b]pyran-4-yl)-2,5-dihydro-1H-3-benzazepine
SMILESCCc1cc(-c2ccc3c(c2)CC(C2CCOC4=C2C=CC=CC4)N=C(C)C3)ccc1C
InChIInChI=1S/C30H33NO/c1-4-22-17-24(11-10-20(22)2)25-13-12-23-16-21(3)31-29(19-26(23)18-25)27-14-15-32-30-9-7-5-6-8-28(27)30/h5-8,10-13,17-18,27,29H,4,9,14-16,19H2,1-3H3
InChIKeyYKBYSUDLJNMXOQ-UHFFFAOYSA-N
XLogP6.96
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-(3-ethyl-4-methylphenyl)-4-methyl-2-(2,3,4,9-tetrahydrocyclohepta[b]pyran-4-yl)-2,5-dihydro-1H-3-benzazepine with MolForge

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Related Compounds

ethane;8-(3-ethyl-4-methylphenyl)-4-methyl-2-(2,3,4,9-tetrahydrocyclohepta[b]pyran-4-yl)-2,5-dihydro-1H-3-benzazepine;(3R)-3-methyloxane;molecular hydrogen
CID 143633431

Frequently Asked Questions

What is the IUPAC name of 8-(3-ethyl-4-methylphenyl)-4-methyl-2-(2,3,4,9-tetrahydrocyclohepta[b]pyran-4-yl)-2,5-dihydro-1H-3-benzazepine?
The IUPAC name of 8-(3-ethyl-4-methylphenyl)-4-methyl-2-(2,3,4,9-tetrahydrocyclohepta[b]pyran-4-yl)-2,5-dihydro-1H-3-benzazepine (CID 143633432) is 8-(3-ethyl-4-methylphenyl)-4-methyl-2-(2,3,4,9-tetrahydrocyclohepta[b]pyran-4-yl)-2,5-dihydro-1H-3-benzazepine.
What is the SMILES notation for 8-(3-ethyl-4-methylphenyl)-4-methyl-2-(2,3,4,9-tetrahydrocyclohepta[b]pyran-4-yl)-2,5-dihydro-1H-3-benzazepine?
The canonical SMILES for 8-(3-ethyl-4-methylphenyl)-4-methyl-2-(2,3,4,9-tetrahydrocyclohepta[b]pyran-4-yl)-2,5-dihydro-1H-3-benzazepine is CCc1cc(-c2ccc3c(c2)CC(C2CCOC4=C2C=CC=CC4)N=C(C)C3)ccc1C.
What is the InChIKey of 8-(3-ethyl-4-methylphenyl)-4-methyl-2-(2,3,4,9-tetrahydrocyclohepta[b]pyran-4-yl)-2,5-dihydro-1H-3-benzazepine?
The InChIKey is YKBYSUDLJNMXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO/c1-4-22-17-24(11-10-20(22)2)25-13-12-23-16-21(3)31-29(19-26(23)18-25)27-14-15-32-30-9-7-5-6-8-28(27)30/h5-8,10-13,17-18,27,29H,4,9,14-16,19H2,1-3H3.
What are the key properties of 8-(3-ethyl-4-methylphenyl)-4-methyl-2-(2,3,4,9-tetrahydrocyclohepta[b]pyran-4-yl)-2,5-dihydro-1H-3-benzazepine?
8-(3-ethyl-4-methylphenyl)-4-methyl-2-(2,3,4,9-tetrahydrocyclohepta[b]pyran-4-yl)-2,5-dihydro-1H-3-benzazepine has a molecular weight of 423.60 g/mol, XLogP of 6.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-ethyl-4-methylphenyl)-4-methyl-2-(2,3,4,9-tetrahydrocyclohepta[b]pyran-4-yl)-2,5-dihydro-1H-3-benzazepine is sourced from PubChem (CID 143633432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).