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

C41H41FN2O4 — CID 135275245

IUPAC(3R)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-methyl-7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxazine
SMILESCCCN1CC(Oc2ccc(N3c4ccc(OCc5ccccc5)cc4OC(C)[C@H]3c3ccc(OCc4ccccc4)cc3)cc2F)C1
InChIInChI=1S/C41H41FN2O4/c1-3-22-43-25-36(26-43)48-39-21-16-33(23-37(39)42)44-38-20-19-35(46-28-31-12-8-5-9-13-31)24-40(38)47-29(2)41(44)32-14-17-34(18-15-32)45-27-30-10-6-4-7-11-30/h4-21,23-24,29,36,41H,3,22,25-28H2,1-2H3/t29?,41-/m0/s1
InChIKeyYLCSOFFGLSKNGC-MJYMIMKXSA-N
MW644.79 g/mol
LogP9.12
Rot. Bonds12

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

(3R)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-methyl-7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 135275245) has the molecular formula C41H41FN2O4 and a molecular weight of 644.79 g/mol. Its IUPAC name is (3R)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-methyl-7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name(3R)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-methyl-7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID135275245
Molecular FormulaC41H41FN2O4
Molecular Weight644.79 g/mol
Exact Mass644.31
IUPAC Name(3R)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-methyl-7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxazine
SMILESCCCN1CC(Oc2ccc(N3c4ccc(OCc5ccccc5)cc4OC(C)[C@H]3c3ccc(OCc4ccccc4)cc3)cc2F)C1
InChIInChI=1S/C41H41FN2O4/c1-3-22-43-25-36(26-43)48-39-21-16-33(23-37(39)42)44-38-20-19-35(46-28-31-12-8-5-9-13-31)24-40(38)47-29(2)41(44)32-14-17-34(18-15-32)45-27-30-10-6-4-7-11-30/h4-21,23-24,29,36,41H,3,22,25-28H2,1-2H3/t29?,41-/m0/s1
InChIKeyYLCSOFFGLSKNGC-MJYMIMKXSA-N
XLogP9.12
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.79
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-methyl-7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of (3R)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-methyl-7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxazine (CID 135275245) is (3R)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-methyl-7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for (3R)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-methyl-7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for (3R)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-methyl-7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxazine is CCCN1CC(Oc2ccc(N3c4ccc(OCc5ccccc5)cc4OC(C)[C@H]3c3ccc(OCc4ccccc4)cc3)cc2F)C1.
What is the InChIKey of (3R)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-methyl-7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is YLCSOFFGLSKNGC-MJYMIMKXSA-N. The full InChI is InChI=1S/C41H41FN2O4/c1-3-22-43-25-36(26-43)48-39-21-16-33(23-37(39)42)44-38-20-19-35(46-28-31-12-8-5-9-13-31)24-40(38)47-29(2)41(44)32-14-17-34(18-15-32)45-27-30-10-6-4-7-11-30/h4-21,23-24,29,36,41H,3,22,25-28H2,1-2H3/t29?,41-/m0/s1.
What are the key properties of (3R)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-methyl-7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxazine?
(3R)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-methyl-7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 644.79 g/mol, XLogP of 9.12, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-2-methyl-7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 135275245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).