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

C38H53NO2 — CID 143633431

IUPACethane;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
SMILESCC.CCc1cc(-c2ccc3c(c2)CC(C2CCOC4=C2C=CC=CC4)N=C(C)C3)ccc1C.C[C@@H]1CCCOC1.[H][H]
InChIInChI=1S/C30H33NO.C6H12O.C2H6.H2/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;1-6-3-2-4-7-5-6;1-2;/h5-8,10-13,17-18,27,29H,4,9,14-16,19H2,1-3H3;6H,2-5H2,1H3;1-2H3;1H/t;6-;;/m.1../s1
InChIKeyZDDKTGVXSSESQD-NAFLYESMSA-N
MW555.85 g/mol
LogP9.66
Rot. Bonds3

About 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

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 (PubChem CID 143633431) has the molecular formula C38H53NO2 and a molecular weight of 555.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID143633431
Molecular FormulaC38H53NO2
Molecular Weight555.85 g/mol
Exact Mass555.41
IUPAC Nameethane;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
SMILESCC.CCc1cc(-c2ccc3c(c2)CC(C2CCOC4=C2C=CC=CC4)N=C(C)C3)ccc1C.C[C@@H]1CCCOC1.[H][H]
InChIInChI=1S/C30H33NO.C6H12O.C2H6.H2/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;1-6-3-2-4-7-5-6;1-2;/h5-8,10-13,17-18,27,29H,4,9,14-16,19H2,1-3H3;6H,2-5H2,1H3;1-2H3;1H/t;6-;;/m.1../s1
InChIKeyZDDKTGVXSSESQD-NAFLYESMSA-N
XLogP9.66
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.85
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

ethane;(3R)-2-ethyl-1-[4-(3-ethyl-4-methylphenyl)-2-methylphenyl]-4-methoxy-3-methyl-N-[1-(3-phenylcyclohexyl)ethyl]butan-1-imine
CID 143633441
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
(3R)-2-ethyl-1-[4-(3-ethyl-4-methylphenyl)-2-methylphenyl]-4-methoxy-3-methyl-N-[1-(3-phenylcyclohexyl)ethyl]butan-1-imine
CID 143633442

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CCc1cc(-c2ccc3c(c2)CC(C2CCOC4=C2C=CC=CC4)N=C(C)C3)ccc1C.C[C@@H]1CCCOC1.[H][H].
What is the InChIKey of 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?
The InChIKey is ZDDKTGVXSSESQD-NAFLYESMSA-N. The full InChI is InChI=1S/C30H33NO.C6H12O.C2H6.H2/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;1-6-3-2-4-7-5-6;1-2;/h5-8,10-13,17-18,27,29H,4,9,14-16,19H2,1-3H3;6H,2-5H2,1H3;1-2H3;1H/t;6-;;/m.1../s1.
What are the key properties of 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?
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 has a molecular weight of 555.85 g/mol, XLogP of 9.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143633431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).