4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine

C27H29FN2 — CID 21362639

IUPAC4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine
SMILESCC(C)/C=C/c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCNc1ccccc1-2
InChIInChI=1S/C27H29FN2/c1-17(2)9-14-22-25(19-10-12-20(28)13-11-19)23-15-16-29-24-8-6-5-7-21(24)27(23)30-26(22)18(3)4/h5-14,17-18,29H,15-16H2,1-4H3/b14-9+
InChIKeyAZVBWHKCHLOQNP-NTEUORMPSA-N
MW400.54 g/mol
LogP7.32
Rot. Bonds4

About 4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine

4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine (PubChem CID 21362639) has the molecular formula C27H29FN2 and a molecular weight of 400.54 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine
PubChem CID21362639
Molecular FormulaC27H29FN2
Molecular Weight400.54 g/mol
Exact Mass400.23
IUPAC Name4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine
SMILESCC(C)/C=C/c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCNc1ccccc1-2
InChIInChI=1S/C27H29FN2/c1-17(2)9-14-22-25(19-10-12-20(28)13-11-19)23-15-16-29-24-8-6-5-7-21(24)27(23)30-26(22)18(3)4/h5-14,17-18,29H,15-16H2,1-4H3/b14-9+
InChIKeyAZVBWHKCHLOQNP-NTEUORMPSA-N
XLogP7.32
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.54
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine?
The IUPAC name of 4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine (CID 21362639) is 4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine.
What is the SMILES notation for 4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine?
The canonical SMILES for 4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine is CC(C)/C=C/c1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCNc1ccccc1-2.
What is the InChIKey of 4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine?
The InChIKey is AZVBWHKCHLOQNP-NTEUORMPSA-N. The full InChI is InChI=1S/C27H29FN2/c1-17(2)9-14-22-25(19-10-12-20(28)13-11-19)23-15-16-29-24-8-6-5-7-21(24)27(23)30-26(22)18(3)4/h5-14,17-18,29H,15-16H2,1-4H3/b14-9+.
What are the key properties of 4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine?
4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine has a molecular weight of 400.54 g/mol, XLogP of 7.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-[(E)-3-methylbut-1-enyl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,2-d][1]benzazepine is sourced from PubChem (CID 21362639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).