bis([(3S)-oxolan-3-yl] N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate);hydrochloride

C46H47ClF2N8O8 — CID 160664254

About bis([(3S)-oxolan-3-yl] N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate);hydrochloride

bis([(3S)-oxolan-3-yl] N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate);hydrochloride (PubChem CID 160664254) has the molecular formula C46H47ClF2N8O8 and a molecular weight of 913.38 g/mol. Its IUPAC name is bis([(3S)-oxolan-3-yl] N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate);hydrochloride.

Molecular Properties

• Compound Name: bis([(3S)-oxolan-3-yl] N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate);hydrochloride
• PubChem CID: 160664254
• Molecular Formula: C46H47ClF2N8O8
• Molecular Weight: 913.38 g/mol
• Exact Mass: 912.32
• IUPAC Name: bis([(3S)-oxolan-3-yl] N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate);hydrochloride
• SMILES: Cl.O=C(N[C@@H]1CCN(c2nc(-c3ccccc3O)nc3ccc(F)cc23)C1)O[C@H]1CCOC1.O=C(N[C@@H]1CCN(c2nc(-c3ccccc3O)nc3ccc(F)cc23)C1)O[C@H]1CCOC1
• InChI: InChI=1S/2C23H23FN4O4.ClH/c2*24-14-5-6-19-18(11-14)22(27-21(26-19)17-3-1-2-4-20(17)29)28-9-7-15(12-28)25-23(30)32-16-8-10-31-13-16;/h2*1-6,11,15-16,29H,7-10,12-13H2,(H,25,30);1H/t2*15-,16+;/m11./s1
• InChIKey: LXVIXXMWNZZQJT-DHQRHZPTSA-N
• XLogP: 6.89
• TPSA: 193.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	913.38
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of bis([(3S)-oxolan-3-yl] N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate);hydrochloride?

The IUPAC name of bis([(3S)-oxolan-3-yl] N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate);hydrochloride (CID 160664254) is bis([(3S)-oxolan-3-yl] N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate);hydrochloride.

What is the SMILES notation for bis([(3S)-oxolan-3-yl] N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate);hydrochloride?

The canonical SMILES for bis([(3S)-oxolan-3-yl] N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate);hydrochloride is Cl.O=C(N[C@@H]1CCN(c2nc(-c3ccccc3O)nc3ccc(F)cc23)C1)O[C@H]1CCOC1.O=C(N[C@@H]1CCN(c2nc(-c3ccccc3O)nc3ccc(F)cc23)C1)O[C@H]1CCOC1.

What is the InChIKey of bis([(3S)-oxolan-3-yl] N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate);hydrochloride?

The InChIKey is LXVIXXMWNZZQJT-DHQRHZPTSA-N. The full InChI is InChI=1S/2C23H23FN4O4.ClH/c2*24-14-5-6-19-18(11-14)22(27-21(26-19)17-3-1-2-4-20(17)29)28-9-7-15(12-28)25-23(30)32-16-8-10-31-13-16;/h2*1-6,11,15-16,29H,7-10,12-13H2,(H,25,30);1H/t2*15-,16+;/m11./s1.

What are the key properties of bis([(3S)-oxolan-3-yl] N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate);hydrochloride?

bis([(3S)-oxolan-3-yl] N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate);hydrochloride has a molecular weight of 913.38 g/mol, XLogP of 6.89, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(3S)-oxolan-3-yl] N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate);hydrochloride is sourced from PubChem (CID 160664254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).