2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine

C27H29FNO4P — CID 21362659

IUPAC2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine
SMILESCCOP(=O)(Cc1c(C2CC2)nc2c(c1-c1ccc(F)cc1)CCOc1ccccc1-2)OCC
InChIInChI=1S/C27H29FNO4P/c1-3-32-34(30,33-4-2)17-23-25(18-11-13-20(28)14-12-18)22-15-16-31-24-8-6-5-7-21(24)27(22)29-26(23)19-9-10-19/h5-8,11-14,19H,3-4,9-10,15-17H2,1-2H3
InChIKeyDPDJLYNFQVXLIG-UHFFFAOYSA-N
MW481.50 g/mol
LogP7.13
Rot. Bonds8

About 2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine

2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine (PubChem CID 21362659) has the molecular formula C27H29FNO4P and a molecular weight of 481.50 g/mol. Its IUPAC name is 2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine.

Molecular Properties

Compound Name2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine
PubChem CID21362659
Molecular FormulaC27H29FNO4P
Molecular Weight481.50 g/mol
Exact Mass481.18
IUPAC Name2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine
SMILESCCOP(=O)(Cc1c(C2CC2)nc2c(c1-c1ccc(F)cc1)CCOc1ccccc1-2)OCC
InChIInChI=1S/C27H29FNO4P/c1-3-32-34(30,33-4-2)17-23-25(18-11-13-20(28)14-12-18)22-15-16-31-24-8-6-5-7-21(24)27(22)29-26(23)19-9-10-19/h5-8,11-14,19H,3-4,9-10,15-17H2,1-2H3
InChIKeyDPDJLYNFQVXLIG-UHFFFAOYSA-N
XLogP7.13
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine?
The IUPAC name of 2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine (CID 21362659) is 2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine.
What is the SMILES notation for 2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine?
The canonical SMILES for 2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine is CCOP(=O)(Cc1c(C2CC2)nc2c(c1-c1ccc(F)cc1)CCOc1ccccc1-2)OCC.
What is the InChIKey of 2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine?
The InChIKey is DPDJLYNFQVXLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FNO4P/c1-3-32-34(30,33-4-2)17-23-25(18-11-13-20(28)14-12-18)22-15-16-31-24-8-6-5-7-21(24)27(22)29-26(23)19-9-10-19/h5-8,11-14,19H,3-4,9-10,15-17H2,1-2H3.
What are the key properties of 2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine?
2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine has a molecular weight of 481.50 g/mol, XLogP of 7.13, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-3-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)-5,6-dihydro-[1]benzoxepino[5,4-b]pyridine is sourced from PubChem (CID 21362659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).