cis-(1R,2R)-2-fluoro-N-[4-[6-[(1R)-1-hydroxypropyl]-4-methyl-3-pyridinyl]-[1,3]oxazolo[4,5-f]isoquinolin-8-yl]cyclopropane-1-carboxamide

C23H21FN4O3 — CID 170967764

About cis-(1R,2R)-2-fluoro-N-[4-[6-[(1R)-1-hydroxypropyl]-4-methyl-3-pyridinyl]-[1,3]oxazolo[4,5-f]isoquinolin-8-yl]cyclopropane-1-carboxamide

cis-(1R,2R)-2-fluoro-N-[4-[6-[(1R)-1-hydroxypropyl]-4-methyl-3-pyridinyl]-[1,3]oxazolo[4,5-f]isoquinolin-8-yl]cyclopropane-1-carboxamide (PubChem CID 170967764) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is cis-(1R,2R)-2-fluoro-N-[4-[6-[(1R)-1-hydroxypropyl]-4-methyl-3-pyridinyl]-[1,3]oxazolo[4,5-f]isoquinolin-8-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1R,2R)-2-fluoro-N-[4-[6-[(1R)-1-hydroxypropyl]-4-methyl-3-pyridinyl]-[1,3]oxazolo[4,5-f]isoquinolin-8-yl]cyclopropane-1-carboxamide
• PubChem CID: 170967764
• Molecular Formula: C23H21FN4O3
• Molecular Weight: 420.44 g/mol
• Exact Mass: 420.16
• IUPAC Name: cis-(1R,2R)-2-fluoro-N-[4-[6-[(1R)-1-hydroxypropyl]-4-methyl-3-pyridinyl]-[1,3]oxazolo[4,5-f]isoquinolin-8-yl]cyclopropane-1-carboxamide
• SMILES: CC[C@@H](O)c1cc(C)c(-c2cc3cnc(NC(=O)[C@H]4C[C@H]4F)cc3c3ncoc23)cn1
• InChI: InChI=1S/C23H21FN4O3/c1-3-19(29)18-4-11(2)16(9-25-18)14-5-12-8-26-20(28-23(30)15-6-17(15)24)7-13(12)21-22(14)31-10-27-21/h4-5,7-10,15,17,19,29H,3,6H2,1-2H3,(H,26,28,30)/t15-,17+,19+/m0/s1
• InChIKey: BCNKSXRPXWSOCW-KVSKMBFKSA-N
• XLogP: 4.49
• TPSA: 101.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.44
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-fluoro-N-[4-[6-[(1R)-1-hydroxypropyl]-4-methyl-3-pyridinyl]-[1,3]oxazolo[4,5-f]isoquinolin-8-yl]cyclopropane-1-carboxamide?

The IUPAC name of cis-(1R,2R)-2-fluoro-N-[4-[6-[(1R)-1-hydroxypropyl]-4-methyl-3-pyridinyl]-[1,3]oxazolo[4,5-f]isoquinolin-8-yl]cyclopropane-1-carboxamide (CID 170967764) is cis-(1R,2R)-2-fluoro-N-[4-[6-[(1R)-1-hydroxypropyl]-4-methyl-3-pyridinyl]-[1,3]oxazolo[4,5-f]isoquinolin-8-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for cis-(1R,2R)-2-fluoro-N-[4-[6-[(1R)-1-hydroxypropyl]-4-methyl-3-pyridinyl]-[1,3]oxazolo[4,5-f]isoquinolin-8-yl]cyclopropane-1-carboxamide?

The canonical SMILES for cis-(1R,2R)-2-fluoro-N-[4-[6-[(1R)-1-hydroxypropyl]-4-methyl-3-pyridinyl]-[1,3]oxazolo[4,5-f]isoquinolin-8-yl]cyclopropane-1-carboxamide is CC[C@@H](O)c1cc(C)c(-c2cc3cnc(NC(=O)[C@H]4C[C@H]4F)cc3c3ncoc23)cn1.

What is the InChIKey of cis-(1R,2R)-2-fluoro-N-[4-[6-[(1R)-1-hydroxypropyl]-4-methyl-3-pyridinyl]-[1,3]oxazolo[4,5-f]isoquinolin-8-yl]cyclopropane-1-carboxamide?

The InChIKey is BCNKSXRPXWSOCW-KVSKMBFKSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-3-19(29)18-4-11(2)16(9-25-18)14-5-12-8-26-20(28-23(30)15-6-17(15)24)7-13(12)21-22(14)31-10-27-21/h4-5,7-10,15,17,19,29H,3,6H2,1-2H3,(H,26,28,30)/t15-,17+,19+/m0/s1.

What are the key properties of cis-(1R,2R)-2-fluoro-N-[4-[6-[(1R)-1-hydroxypropyl]-4-methyl-3-pyridinyl]-[1,3]oxazolo[4,5-f]isoquinolin-8-yl]cyclopropane-1-carboxamide?

cis-(1R,2R)-2-fluoro-N-[4-[6-[(1R)-1-hydroxypropyl]-4-methyl-3-pyridinyl]-[1,3]oxazolo[4,5-f]isoquinolin-8-yl]cyclopropane-1-carboxamide has a molecular weight of 420.44 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,2R)-2-fluoro-N-[4-[6-[(1R)-1-hydroxypropyl]-4-methyl-3-pyridinyl]-[1,3]oxazolo[4,5-f]isoquinolin-8-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 170967764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).