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

C40H39FN2O4 — CID 135275303

IUPAC(3R)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxazine
SMILESCCCN1CC(Oc2ccc(N3c4ccc(OCc5ccccc5)cc4OC[C@H]3c3ccc(OCc4ccccc4)cc3)cc2F)C1
InChIInChI=1S/C40H39FN2O4/c1-2-21-42-24-35(25-42)47-39-20-15-32(22-36(39)41)43-37-19-18-34(45-27-30-11-7-4-8-12-30)23-40(37)46-28-38(43)31-13-16-33(17-14-31)44-26-29-9-5-3-6-10-29/h3-20,22-23,35,38H,2,21,24-28H2,1H3/t38-/m0/s1
InChIKeyYWGQFOZGWNYHJV-LHEWISCISA-N
MW630.76 g/mol
LogP8.73
Rot. Bonds12

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

(3R)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 135275303) has the molecular formula C40H39FN2O4 and a molecular weight of 630.76 g/mol. Its IUPAC name is (3R)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-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]-7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID135275303
Molecular FormulaC40H39FN2O4
Molecular Weight630.76 g/mol
Exact Mass630.29
IUPAC Name(3R)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxazine
SMILESCCCN1CC(Oc2ccc(N3c4ccc(OCc5ccccc5)cc4OC[C@H]3c3ccc(OCc4ccccc4)cc3)cc2F)C1
InChIInChI=1S/C40H39FN2O4/c1-2-21-42-24-35(25-42)47-39-20-15-32(22-36(39)41)43-37-19-18-34(45-27-30-11-7-4-8-12-30)23-40(37)46-28-38(43)31-13-16-33(17-14-31)44-26-29-9-5-3-6-10-29/h3-20,22-23,35,38H,2,21,24-28H2,1H3/t38-/m0/s1
InChIKeyYWGQFOZGWNYHJV-LHEWISCISA-N
XLogP8.73
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.76
LogP ≤ 58.73
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]-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]-7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxazine (CID 135275303) is (3R)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-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]-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]-7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxazine is CCCN1CC(Oc2ccc(N3c4ccc(OCc5ccccc5)cc4OC[C@H]3c3ccc(OCc4ccccc4)cc3)cc2F)C1.
What is the InChIKey of (3R)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is YWGQFOZGWNYHJV-LHEWISCISA-N. The full InChI is InChI=1S/C40H39FN2O4/c1-2-21-42-24-35(25-42)47-39-20-15-32(22-36(39)41)43-37-19-18-34(45-27-30-11-7-4-8-12-30)23-40(37)46-28-38(43)31-13-16-33(17-14-31)44-26-29-9-5-3-6-10-29/h3-20,22-23,35,38H,2,21,24-28H2,1H3/t38-/m0/s1.
What are the key properties of (3R)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxazine?
(3R)-4-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 630.76 g/mol, XLogP of 8.73, 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]-7-phenylmethoxy-3-(4-phenylmethoxyphenyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 135275303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).