(3R)-1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one

C29H29FN2O3 — CID 11248453

About (3R)-1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one

(3R)-1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one (PubChem CID 11248453) has the molecular formula C29H29FN2O3 and a molecular weight of 472.56 g/mol. Its IUPAC name is (3R)-1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one.

Molecular Properties

• Compound Name: (3R)-1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
• PubChem CID: 11248453
• Molecular Formula: C29H29FN2O3
• Molecular Weight: 472.56 g/mol
• Exact Mass: 472.22
• IUPAC Name: (3R)-1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
• SMILES: CN(C)CC#Cc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)C2c2ccc(O)cc2)cc1
• InChI: InChI=1S/C29H29FN2O3/c1-31(2)19-3-4-20-5-13-24(14-6-20)32-28(22-9-15-25(33)16-10-22)26(29(32)35)17-18-27(34)21-7-11-23(30)12-8-21/h5-16,26-28,33-34H,17-19H2,1-2H3/t26-,27+,28?/m1/s1
• InChIKey: GYCMFQNOURUUIG-ANUFDVCNSA-N
• XLogP: 4.66
• TPSA: 64.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.56
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one?

The IUPAC name of (3R)-1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one (CID 11248453) is (3R)-1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one.

What is the SMILES notation for (3R)-1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one?

The canonical SMILES for (3R)-1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one is CN(C)CC#Cc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)C2c2ccc(O)cc2)cc1.

What is the InChIKey of (3R)-1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one?

The InChIKey is GYCMFQNOURUUIG-ANUFDVCNSA-N. The full InChI is InChI=1S/C29H29FN2O3/c1-31(2)19-3-4-20-5-13-24(14-6-20)32-28(22-9-15-25(33)16-10-22)26(29(32)35)17-18-27(34)21-7-11-23(30)12-8-21/h5-16,26-28,33-34H,17-19H2,1-2H3/t26-,27+,28?/m1/s1.

What are the key properties of (3R)-1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one?

(3R)-1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one has a molecular weight of 472.56 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one is sourced from PubChem (CID 11248453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).