1-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-5,5-dimethyl-2,3-dihydro-4,1-benzoxazepine

C27H28N2O — CID 173481202

IUPAC1-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-5,5-dimethyl-2,3-dihydro-4,1-benzoxazepine
SMILESCCn1c2ccccc2c2cc(/C=C/N3CCOC(C)(C)c4ccccc43)ccc21
InChIInChI=1S/C27H28N2O/c1-4-29-24-11-7-5-9-21(24)22-19-20(13-14-25(22)29)15-16-28-17-18-30-27(2,3)23-10-6-8-12-26(23)28/h5-16,19H,4,17-18H2,1-3H3/b16-15+
InChIKeySSWBDECGBLWYMN-FOCLMDBBSA-N
MW396.53 g/mol
LogP6.56
Rot. Bonds3

About 1-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-5,5-dimethyl-2,3-dihydro-4,1-benzoxazepine

1-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-5,5-dimethyl-2,3-dihydro-4,1-benzoxazepine (PubChem CID 173481202) has the molecular formula C27H28N2O and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-5,5-dimethyl-2,3-dihydro-4,1-benzoxazepine.

Molecular Properties

Compound Name1-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-5,5-dimethyl-2,3-dihydro-4,1-benzoxazepine
PubChem CID173481202
Molecular FormulaC27H28N2O
Molecular Weight396.53 g/mol
Exact Mass396.22
IUPAC Name1-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-5,5-dimethyl-2,3-dihydro-4,1-benzoxazepine
SMILESCCn1c2ccccc2c2cc(/C=C/N3CCOC(C)(C)c4ccccc43)ccc21
InChIInChI=1S/C27H28N2O/c1-4-29-24-11-7-5-9-21(24)22-19-20(13-14-25(22)29)15-16-28-17-18-30-27(2,3)23-10-6-8-12-26(23)28/h5-16,19H,4,17-18H2,1-3H3/b16-15+
InChIKeySSWBDECGBLWYMN-FOCLMDBBSA-N
XLogP6.56
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-5,5-dimethyl-2,3-dihydro-4,1-benzoxazepine?
The IUPAC name of 1-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-5,5-dimethyl-2,3-dihydro-4,1-benzoxazepine (CID 173481202) is 1-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-5,5-dimethyl-2,3-dihydro-4,1-benzoxazepine.
What is the SMILES notation for 1-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-5,5-dimethyl-2,3-dihydro-4,1-benzoxazepine?
The canonical SMILES for 1-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-5,5-dimethyl-2,3-dihydro-4,1-benzoxazepine is CCn1c2ccccc2c2cc(/C=C/N3CCOC(C)(C)c4ccccc43)ccc21.
What is the InChIKey of 1-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-5,5-dimethyl-2,3-dihydro-4,1-benzoxazepine?
The InChIKey is SSWBDECGBLWYMN-FOCLMDBBSA-N. The full InChI is InChI=1S/C27H28N2O/c1-4-29-24-11-7-5-9-21(24)22-19-20(13-14-25(22)29)15-16-28-17-18-30-27(2,3)23-10-6-8-12-26(23)28/h5-16,19H,4,17-18H2,1-3H3/b16-15+.
What are the key properties of 1-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-5,5-dimethyl-2,3-dihydro-4,1-benzoxazepine?
1-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-5,5-dimethyl-2,3-dihydro-4,1-benzoxazepine has a molecular weight of 396.53 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(9-ethylcarbazol-3-yl)ethenyl]-5,5-dimethyl-2,3-dihydro-4,1-benzoxazepine is sourced from PubChem (CID 173481202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).