3-(4-fluorophenyl)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine

C33H32F2N2O3 — CID 135275255

IUPAC3-(4-fluorophenyl)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine
SMILESCCCN1CC(Oc2ccc(N3c4ccc(OCc5ccccc5)cc4OCC3c3ccc(F)cc3)cc2F)C1
InChIInChI=1S/C33H32F2N2O3/c1-2-16-36-19-28(20-36)40-32-15-12-26(17-29(32)35)37-30-14-13-27(38-21-23-6-4-3-5-7-23)18-33(30)39-22-31(37)24-8-10-25(34)11-9-24/h3-15,17-18,28,31H,2,16,19-22H2,1H3
InChIKeyXOEJZPMFOJBGHQ-UHFFFAOYSA-N
MW542.63 g/mol
LogP7.29
Rot. Bonds9

About 3-(4-fluorophenyl)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine

3-(4-fluorophenyl)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine (PubChem CID 135275255) has the molecular formula C33H32F2N2O3 and a molecular weight of 542.63 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine
PubChem CID135275255
Molecular FormulaC33H32F2N2O3
Molecular Weight542.63 g/mol
Exact Mass542.24
IUPAC Name3-(4-fluorophenyl)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine
SMILESCCCN1CC(Oc2ccc(N3c4ccc(OCc5ccccc5)cc4OCC3c3ccc(F)cc3)cc2F)C1
InChIInChI=1S/C33H32F2N2O3/c1-2-16-36-19-28(20-36)40-32-15-12-26(17-29(32)35)37-30-14-13-27(38-21-23-6-4-3-5-7-23)18-33(30)39-22-31(37)24-8-10-25(34)11-9-24/h3-15,17-18,28,31H,2,16,19-22H2,1H3
InChIKeyXOEJZPMFOJBGHQ-UHFFFAOYSA-N
XLogP7.29
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.63
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 3-(4-fluorophenyl)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine (CID 135275255) is 3-(4-fluorophenyl)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 3-(4-fluorophenyl)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine is CCCN1CC(Oc2ccc(N3c4ccc(OCc5ccccc5)cc4OCC3c3ccc(F)cc3)cc2F)C1.
What is the InChIKey of 3-(4-fluorophenyl)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine?
The InChIKey is XOEJZPMFOJBGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N2O3/c1-2-16-36-19-28(20-36)40-32-15-12-26(17-29(32)35)37-30-14-13-27(38-21-23-6-4-3-5-7-23)18-33(30)39-22-31(37)24-8-10-25(34)11-9-24/h3-15,17-18,28,31H,2,16,19-22H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine?
3-(4-fluorophenyl)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine has a molecular weight of 542.63 g/mol, XLogP of 7.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-7-phenylmethoxy-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 135275255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).