(7S)-7-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(4-fluorophenyl)-5-methyl-1,7-dihydropyrano[3,2-f]indazole

C29H27F2N3O2 — CID 155512714

IUPAC(7S)-7-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(4-fluorophenyl)-5-methyl-1,7-dihydropyrano[3,2-f]indazole
SMILESCC1=C(c2ccc(F)cc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2cc3[nH]ncc3cc21
InChIInChI=1S/C29H27F2N3O2/c1-18-25-12-22-15-32-33-26(22)13-27(25)36-29(28(18)20-2-6-23(31)7-3-20)21-4-8-24(9-5-21)35-11-10-34-16-19(14-30)17-34/h2-9,12-13,15,19,29H,10-11,14,16-17H2,1H3,(H,32,33)/t29-/m0/s1
InChIKeyZLRLUSVDMTWYID-LJAQVGFWSA-N
MW487.55 g/mol
LogP6.05
Rot. Bonds7

About (7S)-7-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(4-fluorophenyl)-5-methyl-1,7-dihydropyrano[3,2-f]indazole

(7S)-7-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(4-fluorophenyl)-5-methyl-1,7-dihydropyrano[3,2-f]indazole (PubChem CID 155512714) has the molecular formula C29H27F2N3O2 and a molecular weight of 487.55 g/mol. Its IUPAC name is (7S)-7-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(4-fluorophenyl)-5-methyl-1,7-dihydropyrano[3,2-f]indazole.

Molecular Properties

Compound Name(7S)-7-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(4-fluorophenyl)-5-methyl-1,7-dihydropyrano[3,2-f]indazole
PubChem CID155512714
Molecular FormulaC29H27F2N3O2
Molecular Weight487.55 g/mol
Exact Mass487.21
IUPAC Name(7S)-7-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(4-fluorophenyl)-5-methyl-1,7-dihydropyrano[3,2-f]indazole
SMILESCC1=C(c2ccc(F)cc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2cc3[nH]ncc3cc21
InChIInChI=1S/C29H27F2N3O2/c1-18-25-12-22-15-32-33-26(22)13-27(25)36-29(28(18)20-2-6-23(31)7-3-20)21-4-8-24(9-5-21)35-11-10-34-16-19(14-30)17-34/h2-9,12-13,15,19,29H,10-11,14,16-17H2,1H3,(H,32,33)/t29-/m0/s1
InChIKeyZLRLUSVDMTWYID-LJAQVGFWSA-N
XLogP6.05
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(4-fluorophenyl)-5-methyl-1,7-dihydropyrano[3,2-f]indazole?
The IUPAC name of (7S)-7-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(4-fluorophenyl)-5-methyl-1,7-dihydropyrano[3,2-f]indazole (CID 155512714) is (7S)-7-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(4-fluorophenyl)-5-methyl-1,7-dihydropyrano[3,2-f]indazole.
What is the SMILES notation for (7S)-7-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(4-fluorophenyl)-5-methyl-1,7-dihydropyrano[3,2-f]indazole?
The canonical SMILES for (7S)-7-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(4-fluorophenyl)-5-methyl-1,7-dihydropyrano[3,2-f]indazole is CC1=C(c2ccc(F)cc2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2cc3[nH]ncc3cc21.
What is the InChIKey of (7S)-7-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(4-fluorophenyl)-5-methyl-1,7-dihydropyrano[3,2-f]indazole?
The InChIKey is ZLRLUSVDMTWYID-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H27F2N3O2/c1-18-25-12-22-15-32-33-26(22)13-27(25)36-29(28(18)20-2-6-23(31)7-3-20)21-4-8-24(9-5-21)35-11-10-34-16-19(14-30)17-34/h2-9,12-13,15,19,29H,10-11,14,16-17H2,1H3,(H,32,33)/t29-/m0/s1.
What are the key properties of (7S)-7-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(4-fluorophenyl)-5-methyl-1,7-dihydropyrano[3,2-f]indazole?
(7S)-7-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(4-fluorophenyl)-5-methyl-1,7-dihydropyrano[3,2-f]indazole has a molecular weight of 487.55 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-(4-fluorophenyl)-5-methyl-1,7-dihydropyrano[3,2-f]indazole is sourced from PubChem (CID 155512714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).