7-(3,4-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C26H22F2N2O4 — CID 24958013

IUPAC7-(3,4-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2ccc(F)c(F)c2)cc2c1OCCO2
InChIInChI=1S/C26H22F2N2O4/c27-21-6-5-15(11-22(21)28)16-10-20(25-24(12-16)33-7-8-34-25)26(32)30-18(14-31)9-17-13-29-23-4-2-1-3-19(17)23/h1-6,10-13,18,29,31H,7-9,14H2,(H,30,32)/t18-/m1/s1
InChIKeyFQDQVGIGTPTFBA-GOSISDBHSA-N
MW464.47 g/mol
LogP4.22
Rot. Bonds6

About 7-(3,4-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

7-(3,4-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 24958013) has the molecular formula C26H22F2N2O4 and a molecular weight of 464.47 g/mol. Its IUPAC name is 7-(3,4-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound Name7-(3,4-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID24958013
Molecular FormulaC26H22F2N2O4
Molecular Weight464.47 g/mol
Exact Mass464.15
IUPAC Name7-(3,4-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2ccc(F)c(F)c2)cc2c1OCCO2
InChIInChI=1S/C26H22F2N2O4/c27-21-6-5-15(11-22(21)28)16-10-20(25-24(12-16)33-7-8-34-25)26(32)30-18(14-31)9-17-13-29-23-4-2-1-3-19(17)23/h1-6,10-13,18,29,31H,7-9,14H2,(H,30,32)/t18-/m1/s1
InChIKeyFQDQVGIGTPTFBA-GOSISDBHSA-N
XLogP4.22
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of 7-(3,4-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 24958013) is 7-(3,4-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for 7-(3,4-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for 7-(3,4-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2ccc(F)c(F)c2)cc2c1OCCO2.
What is the InChIKey of 7-(3,4-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is FQDQVGIGTPTFBA-GOSISDBHSA-N. The full InChI is InChI=1S/C26H22F2N2O4/c27-21-6-5-15(11-22(21)28)16-10-20(25-24(12-16)33-7-8-34-25)26(32)30-18(14-31)9-17-13-29-23-4-2-1-3-19(17)23/h1-6,10-13,18,29,31H,7-9,14H2,(H,30,32)/t18-/m1/s1.
What are the key properties of 7-(3,4-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
7-(3,4-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 464.47 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-difluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 24958013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).