4-(azetidin-3-ylmethylamino)-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)benzamide

C32H34F2N4O2 — CID 147364943

IUPAC4-(azetidin-3-ylmethylamino)-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)benzamide
SMILESO=C(NC1=NCc2ccc(Cc3cc(F)cc(F)c3)cc21)c1ccc(NCC2CNC2)cc1CC1CCOCC1
InChIInChI=1S/C32H34F2N4O2/c33-26-11-22(12-27(34)15-26)9-21-1-2-24-19-37-31(30(24)13-21)38-32(39)29-4-3-28(36-18-23-16-35-17-23)14-25(29)10-20-5-7-40-8-6-20/h1-4,11-15,20,23,35-36H,5-10,16-19H2,(H,37,38,39)
InChIKeyDHZCZOUVFVLNOP-UHFFFAOYSA-N
MW544.65 g/mol
LogP4.85
Rot. Bonds8

About 4-(azetidin-3-ylmethylamino)-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)benzamide

4-(azetidin-3-ylmethylamino)-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)benzamide (PubChem CID 147364943) has the molecular formula C32H34F2N4O2 and a molecular weight of 544.65 g/mol. Its IUPAC name is 4-(azetidin-3-ylmethylamino)-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(azetidin-3-ylmethylamino)-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)benzamide
PubChem CID147364943
Molecular FormulaC32H34F2N4O2
Molecular Weight544.65 g/mol
Exact Mass544.26
IUPAC Name4-(azetidin-3-ylmethylamino)-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)benzamide
SMILESO=C(NC1=NCc2ccc(Cc3cc(F)cc(F)c3)cc21)c1ccc(NCC2CNC2)cc1CC1CCOCC1
InChIInChI=1S/C32H34F2N4O2/c33-26-11-22(12-27(34)15-26)9-21-1-2-24-19-37-31(30(24)13-21)38-32(39)29-4-3-28(36-18-23-16-35-17-23)14-25(29)10-20-5-7-40-8-6-20/h1-4,11-15,20,23,35-36H,5-10,16-19H2,(H,37,38,39)
InChIKeyDHZCZOUVFVLNOP-UHFFFAOYSA-N
XLogP4.85
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-ylmethylamino)-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)benzamide?
The IUPAC name of 4-(azetidin-3-ylmethylamino)-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)benzamide (CID 147364943) is 4-(azetidin-3-ylmethylamino)-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)benzamide.
What is the SMILES notation for 4-(azetidin-3-ylmethylamino)-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)benzamide?
The canonical SMILES for 4-(azetidin-3-ylmethylamino)-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)benzamide is O=C(NC1=NCc2ccc(Cc3cc(F)cc(F)c3)cc21)c1ccc(NCC2CNC2)cc1CC1CCOCC1.
What is the InChIKey of 4-(azetidin-3-ylmethylamino)-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)benzamide?
The InChIKey is DHZCZOUVFVLNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N4O2/c33-26-11-22(12-27(34)15-26)9-21-1-2-24-19-37-31(30(24)13-21)38-32(39)29-4-3-28(36-18-23-16-35-17-23)14-25(29)10-20-5-7-40-8-6-20/h1-4,11-15,20,23,35-36H,5-10,16-19H2,(H,37,38,39).
What are the key properties of 4-(azetidin-3-ylmethylamino)-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)benzamide?
4-(azetidin-3-ylmethylamino)-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)benzamide has a molecular weight of 544.65 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-ylmethylamino)-N-[6-[(3,5-difluorophenyl)methyl]-3H-isoindol-1-yl]-2-(oxan-4-ylmethyl)benzamide is sourced from PubChem (CID 147364943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).