methyl N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate

C37H40F5N5O5 — CID 169153724

About methyl N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate

methyl N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate (PubChem CID 169153724) has the molecular formula C37H40F5N5O5 and a molecular weight of 729.75 g/mol. Its IUPAC name is methyl N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate
• PubChem CID: 169153724
• Molecular Formula: C37H40F5N5O5
• Molecular Weight: 729.75 g/mol
• Exact Mass: 729.29
• IUPAC Name: methyl N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate
• SMILES: CCc1c(F)ccc2cc(OCOC)cc(-c3ccc4c(N5C[C@H](NC(=O)OC)CC(F)(F)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C37H40F5N5O5/c1-4-25-29(39)9-6-21-12-24(52-20-49-2)13-28(30(21)25)26-7-8-27-32(31(26)40)44-34(51-19-36-10-5-11-47(36)16-22(38)14-36)45-33(27)46-17-23(43-35(48)50-3)15-37(41,42)18-46/h6-9,12-13,22-23H,4-5,10-11,14-20H2,1-3H3,(H,43,48)/t22-,23-,36+/m1/s1
• InChIKey: SQLNJJZYERLUTN-VMWCVQKVSA-N
• XLogP: 6.80
• TPSA: 98.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.75
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate?

The IUPAC name of methyl N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate (CID 169153724) is methyl N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate.

What is the SMILES notation for methyl N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate?

The canonical SMILES for methyl N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate is CCc1c(F)ccc2cc(OCOC)cc(-c3ccc4c(N5C[C@H](NC(=O)OC)CC(F)(F)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of methyl N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate?

The InChIKey is SQLNJJZYERLUTN-VMWCVQKVSA-N. The full InChI is InChI=1S/C37H40F5N5O5/c1-4-25-29(39)9-6-21-12-24(52-20-49-2)13-28(30(21)25)26-7-8-27-32(31(26)40)44-34(51-19-36-10-5-11-47(36)16-22(38)14-36)45-33(27)46-17-23(43-35(48)50-3)15-37(41,42)18-46/h6-9,12-13,22-23H,4-5,10-11,14-20H2,1-3H3,(H,43,48)/t22-,23-,36+/m1/s1.

What are the key properties of methyl N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate?

methyl N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate has a molecular weight of 729.75 g/mol, XLogP of 6.80, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3R)-1-[7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-5,5-difluoropiperidin-3-yl]carbamate is sourced from PubChem (CID 169153724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).