2-cyclopropyl-4-(4-fluorophenyl)-5,5-dimethyl-3-[(E)-3-methylbut-1-enyl]-6H-[1]benzoxepino[5,4-b]pyridine

C29H30FNO — CID 21362634

IUPAC2-cyclopropyl-4-(4-fluorophenyl)-5,5-dimethyl-3-[(E)-3-methylbut-1-enyl]-6H-[1]benzoxepino[5,4-b]pyridine
SMILESCC(C)/C=C/c1c(C2CC2)nc2c(c1-c1ccc(F)cc1)C(C)(C)COc1ccccc1-2
InChIInChI=1S/C29H30FNO/c1-18(2)9-16-23-25(19-12-14-21(30)15-13-19)26-28(31-27(23)20-10-11-20)22-7-5-6-8-24(22)32-17-29(26,3)4/h5-9,12-16,18,20H,10-11,17H2,1-4H3/b16-9+
InChIKeyOFXMQLMSZRIMPH-CXUHLZMHSA-N
MW427.56 g/mol
LogP7.77
Rot. Bonds4

About 2-cyclopropyl-4-(4-fluorophenyl)-5,5-dimethyl-3-[(E)-3-methylbut-1-enyl]-6H-[1]benzoxepino[5,4-b]pyridine

2-cyclopropyl-4-(4-fluorophenyl)-5,5-dimethyl-3-[(E)-3-methylbut-1-enyl]-6H-[1]benzoxepino[5,4-b]pyridine (PubChem CID 21362634) has the molecular formula C29H30FNO and a molecular weight of 427.56 g/mol. Its IUPAC name is 2-cyclopropyl-4-(4-fluorophenyl)-5,5-dimethyl-3-[(E)-3-methylbut-1-enyl]-6H-[1]benzoxepino[5,4-b]pyridine.

Molecular Properties

Compound Name2-cyclopropyl-4-(4-fluorophenyl)-5,5-dimethyl-3-[(E)-3-methylbut-1-enyl]-6H-[1]benzoxepino[5,4-b]pyridine
PubChem CID21362634
Molecular FormulaC29H30FNO
Molecular Weight427.56 g/mol
Exact Mass427.23
IUPAC Name2-cyclopropyl-4-(4-fluorophenyl)-5,5-dimethyl-3-[(E)-3-methylbut-1-enyl]-6H-[1]benzoxepino[5,4-b]pyridine
SMILESCC(C)/C=C/c1c(C2CC2)nc2c(c1-c1ccc(F)cc1)C(C)(C)COc1ccccc1-2
InChIInChI=1S/C29H30FNO/c1-18(2)9-16-23-25(19-12-14-21(30)15-13-19)26-28(31-27(23)20-10-11-20)22-7-5-6-8-24(22)32-17-29(26,3)4/h5-9,12-16,18,20H,10-11,17H2,1-4H3/b16-9+
InChIKeyOFXMQLMSZRIMPH-CXUHLZMHSA-N
XLogP7.77
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.56
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-(4-fluorophenyl)-5,5-dimethyl-3-[(E)-3-methylbut-1-enyl]-6H-[1]benzoxepino[5,4-b]pyridine?
The IUPAC name of 2-cyclopropyl-4-(4-fluorophenyl)-5,5-dimethyl-3-[(E)-3-methylbut-1-enyl]-6H-[1]benzoxepino[5,4-b]pyridine (CID 21362634) is 2-cyclopropyl-4-(4-fluorophenyl)-5,5-dimethyl-3-[(E)-3-methylbut-1-enyl]-6H-[1]benzoxepino[5,4-b]pyridine.
What is the SMILES notation for 2-cyclopropyl-4-(4-fluorophenyl)-5,5-dimethyl-3-[(E)-3-methylbut-1-enyl]-6H-[1]benzoxepino[5,4-b]pyridine?
The canonical SMILES for 2-cyclopropyl-4-(4-fluorophenyl)-5,5-dimethyl-3-[(E)-3-methylbut-1-enyl]-6H-[1]benzoxepino[5,4-b]pyridine is CC(C)/C=C/c1c(C2CC2)nc2c(c1-c1ccc(F)cc1)C(C)(C)COc1ccccc1-2.
What is the InChIKey of 2-cyclopropyl-4-(4-fluorophenyl)-5,5-dimethyl-3-[(E)-3-methylbut-1-enyl]-6H-[1]benzoxepino[5,4-b]pyridine?
The InChIKey is OFXMQLMSZRIMPH-CXUHLZMHSA-N. The full InChI is InChI=1S/C29H30FNO/c1-18(2)9-16-23-25(19-12-14-21(30)15-13-19)26-28(31-27(23)20-10-11-20)22-7-5-6-8-24(22)32-17-29(26,3)4/h5-9,12-16,18,20H,10-11,17H2,1-4H3/b16-9+.
What are the key properties of 2-cyclopropyl-4-(4-fluorophenyl)-5,5-dimethyl-3-[(E)-3-methylbut-1-enyl]-6H-[1]benzoxepino[5,4-b]pyridine?
2-cyclopropyl-4-(4-fluorophenyl)-5,5-dimethyl-3-[(E)-3-methylbut-1-enyl]-6H-[1]benzoxepino[5,4-b]pyridine has a molecular weight of 427.56 g/mol, XLogP of 7.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(4-fluorophenyl)-5,5-dimethyl-3-[(E)-3-methylbut-1-enyl]-6H-[1]benzoxepino[5,4-b]pyridine is sourced from PubChem (CID 21362634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).