(1S,5R)-3-[7-[3-amino-5-fluoro-4-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C30H30F6N6O3 — CID 175359291

About (1S,5R)-3-[7-[3-amino-5-fluoro-4-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

(1S,5R)-3-[7-[3-amino-5-fluoro-4-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 175359291) has the molecular formula C30H30F6N6O3 and a molecular weight of 636.60 g/mol. Its IUPAC name is (1S,5R)-3-[7-[3-amino-5-fluoro-4-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: (1S,5R)-3-[7-[3-amino-5-fluoro-4-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 175359291
• Molecular Formula: C30H30F6N6O3
• Molecular Weight: 636.60 g/mol
• Exact Mass: 636.23
• IUPAC Name: (1S,5R)-3-[7-[3-amino-5-fluoro-4-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: Nc1cc(-c2ccc3c(N4C[C@H]5CC[C@@H](C4)N5C(=O)O)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)cc(F)c1C(F)(F)F
• InChI: InChI=1S/C30H30F6N6O3/c31-16-10-29(6-1-7-41(29)11-16)14-45-27-38-25-20(26(39-27)40-12-17-2-3-18(13-40)42(17)28(43)44)5-4-19(24(25)33)15-8-21(32)23(22(37)9-15)30(34,35)36/h4-5,8-9,16-18H,1-3,6-7,10-14,37H2,(H,43,44)/t16-,17-,18+,29+/m1/s1
• InChIKey: KKKBWZBIMHLUOY-BOOJTKNUSA-N
• XLogP: 5.46
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.60
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[7-[3-amino-5-fluoro-4-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of (1S,5R)-3-[7-[3-amino-5-fluoro-4-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 175359291) is (1S,5R)-3-[7-[3-amino-5-fluoro-4-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for (1S,5R)-3-[7-[3-amino-5-fluoro-4-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for (1S,5R)-3-[7-[3-amino-5-fluoro-4-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is Nc1cc(-c2ccc3c(N4C[C@H]5CC[C@@H](C4)N5C(=O)O)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)cc(F)c1C(F)(F)F.

What is the InChIKey of (1S,5R)-3-[7-[3-amino-5-fluoro-4-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is KKKBWZBIMHLUOY-BOOJTKNUSA-N. The full InChI is InChI=1S/C30H30F6N6O3/c31-16-10-29(6-1-7-41(29)11-16)14-45-27-38-25-20(26(39-27)40-12-17-2-3-18(13-40)42(17)28(43)44)5-4-19(24(25)33)15-8-21(32)23(22(37)9-15)30(34,35)36/h4-5,8-9,16-18H,1-3,6-7,10-14,37H2,(H,43,44)/t16-,17-,18+,29+/m1/s1.

What are the key properties of (1S,5R)-3-[7-[3-amino-5-fluoro-4-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

(1S,5R)-3-[7-[3-amino-5-fluoro-4-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 636.60 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-3-[7-[3-amino-5-fluoro-4-(trifluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 175359291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).