3-(cyclopenta-1,3-dien-1-ylmethyl)-7-(3-ethyl-4-methylphenyl)-1-[(3R)-3-methyloxan-4-yl]-5H-2-benzazepine

C31H35NO — CID 143633504

IUPAC3-(cyclopenta-1,3-dien-1-ylmethyl)-7-(3-ethyl-4-methylphenyl)-1-[(3R)-3-methyloxan-4-yl]-5H-2-benzazepine
SMILESCCc1cc(-c2ccc3c(c2)CC=C(CC2=CC=CC2)N=C3C2CCOC[C@@H]2C)ccc1C
InChIInChI=1S/C31H35NO/c1-4-24-18-25(10-9-21(24)2)26-12-14-30-27(19-26)11-13-28(17-23-7-5-6-8-23)32-31(30)29-15-16-33-20-22(29)3/h5-7,9-10,12-14,18-19,22,29H,4,8,11,15-17,20H2,1-3H3/t22-,29?/m0/s1
InChIKeyBIQJIMKLCHPWTB-RBQQCVMASA-N
MW437.63 g/mol
LogP7.40
Rot. Bonds5

About 3-(cyclopenta-1,3-dien-1-ylmethyl)-7-(3-ethyl-4-methylphenyl)-1-[(3R)-3-methyloxan-4-yl]-5H-2-benzazepine

3-(cyclopenta-1,3-dien-1-ylmethyl)-7-(3-ethyl-4-methylphenyl)-1-[(3R)-3-methyloxan-4-yl]-5H-2-benzazepine (PubChem CID 143633504) has the molecular formula C31H35NO and a molecular weight of 437.63 g/mol. Its IUPAC name is 3-(cyclopenta-1,3-dien-1-ylmethyl)-7-(3-ethyl-4-methylphenyl)-1-[(3R)-3-methyloxan-4-yl]-5H-2-benzazepine.

Molecular Properties

Compound Name3-(cyclopenta-1,3-dien-1-ylmethyl)-7-(3-ethyl-4-methylphenyl)-1-[(3R)-3-methyloxan-4-yl]-5H-2-benzazepine
PubChem CID143633504
Molecular FormulaC31H35NO
Molecular Weight437.63 g/mol
Exact Mass437.27
IUPAC Name3-(cyclopenta-1,3-dien-1-ylmethyl)-7-(3-ethyl-4-methylphenyl)-1-[(3R)-3-methyloxan-4-yl]-5H-2-benzazepine
SMILESCCc1cc(-c2ccc3c(c2)CC=C(CC2=CC=CC2)N=C3C2CCOC[C@@H]2C)ccc1C
InChIInChI=1S/C31H35NO/c1-4-24-18-25(10-9-21(24)2)26-12-14-30-27(19-26)11-13-28(17-23-7-5-6-8-23)32-31(30)29-15-16-33-20-22(29)3/h5-7,9-10,12-14,18-19,22,29H,4,8,11,15-17,20H2,1-3H3/t22-,29?/m0/s1
InChIKeyBIQJIMKLCHPWTB-RBQQCVMASA-N
XLogP7.40
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-1-(oxan-4-yl)-4H-isoquinoline
CID 141049933
3-[[3-[2-(2-naphthalen-2-yl-3H-pyrrol-5-yl)ethyl]cyclohexyl]oxymethyl]pent-1-en-2-ol
CID 142936388
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
3-(cyclopenta-1,3-dien-1-ylmethyl)-7-(3-ethyl-4-methylphenyl)-1-[(3R)-3-methyloxan-4-yl]-5H-2-benzazepine;ethane;molecular hydrogen
CID 143633503
2-(4-cyclohexylphenyl)-3-(1-methoxyethenyl)-4,6-dihydro-3H-cyclopenta[b]pyridine
CID 166685502
N-(chloromethyl)-1-(2-methyl-6-phenylphenyl)-3-(oxan-4-yl)propan-1-imine
CID 173838145
(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
(3E)-6-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine
CID 143633566

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopenta-1,3-dien-1-ylmethyl)-7-(3-ethyl-4-methylphenyl)-1-[(3R)-3-methyloxan-4-yl]-5H-2-benzazepine?
The IUPAC name of 3-(cyclopenta-1,3-dien-1-ylmethyl)-7-(3-ethyl-4-methylphenyl)-1-[(3R)-3-methyloxan-4-yl]-5H-2-benzazepine (CID 143633504) is 3-(cyclopenta-1,3-dien-1-ylmethyl)-7-(3-ethyl-4-methylphenyl)-1-[(3R)-3-methyloxan-4-yl]-5H-2-benzazepine.
What is the SMILES notation for 3-(cyclopenta-1,3-dien-1-ylmethyl)-7-(3-ethyl-4-methylphenyl)-1-[(3R)-3-methyloxan-4-yl]-5H-2-benzazepine?
The canonical SMILES for 3-(cyclopenta-1,3-dien-1-ylmethyl)-7-(3-ethyl-4-methylphenyl)-1-[(3R)-3-methyloxan-4-yl]-5H-2-benzazepine is CCc1cc(-c2ccc3c(c2)CC=C(CC2=CC=CC2)N=C3C2CCOC[C@@H]2C)ccc1C.
What is the InChIKey of 3-(cyclopenta-1,3-dien-1-ylmethyl)-7-(3-ethyl-4-methylphenyl)-1-[(3R)-3-methyloxan-4-yl]-5H-2-benzazepine?
The InChIKey is BIQJIMKLCHPWTB-RBQQCVMASA-N. The full InChI is InChI=1S/C31H35NO/c1-4-24-18-25(10-9-21(24)2)26-12-14-30-27(19-26)11-13-28(17-23-7-5-6-8-23)32-31(30)29-15-16-33-20-22(29)3/h5-7,9-10,12-14,18-19,22,29H,4,8,11,15-17,20H2,1-3H3/t22-,29?/m0/s1.
What are the key properties of 3-(cyclopenta-1,3-dien-1-ylmethyl)-7-(3-ethyl-4-methylphenyl)-1-[(3R)-3-methyloxan-4-yl]-5H-2-benzazepine?
3-(cyclopenta-1,3-dien-1-ylmethyl)-7-(3-ethyl-4-methylphenyl)-1-[(3R)-3-methyloxan-4-yl]-5H-2-benzazepine has a molecular weight of 437.63 g/mol, XLogP of 7.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopenta-1,3-dien-1-ylmethyl)-7-(3-ethyl-4-methylphenyl)-1-[(3R)-3-methyloxan-4-yl]-5H-2-benzazepine is sourced from PubChem (CID 143633504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).