(1S,7S,8S)-2-[7-[8-[dideuterio(fluoro)methoxy]-7-fluoronaphthalen-1-yl]-8-fluoro-2-[[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane

C35H33F4N5O3 — CID 176776502

About (1S,7S,8S)-2-[7-[8-[dideuterio(fluoro)methoxy]-7-fluoronaphthalen-1-yl]-8-fluoro-2-[[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane

(1S,7S,8S)-2-[7-[8-[dideuterio(fluoro)methoxy]-7-fluoronaphthalen-1-yl]-8-fluoro-2-[[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane (PubChem CID 176776502) has the molecular formula C35H33F4N5O3 and a molecular weight of 649.69 g/mol. Its IUPAC name is (1S,7S,8S)-2-[7-[8-[dideuterio(fluoro)methoxy]-7-fluoronaphthalen-1-yl]-8-fluoro-2-[[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane.

Molecular Properties

• Compound Name: (1S,7S,8S)-2-[7-[8-[dideuterio(fluoro)methoxy]-7-fluoronaphthalen-1-yl]-8-fluoro-2-[[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
• PubChem CID: 176776502
• Molecular Formula: C35H33F4N5O3
• Molecular Weight: 649.69 g/mol
• Exact Mass: 649.26
• IUPAC Name: (1S,7S,8S)-2-[7-[8-[dideuterio(fluoro)methoxy]-7-fluoronaphthalen-1-yl]-8-fluoro-2-[[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
• SMILES: [2H]C([2H])(F)Oc1c(F)ccc2cccc(-c3ncc4c(N5CCOC[C@H]6[C@H](F)[C@H]65)nc(OC[C@]56CC(=C)CN5CCC65CC5)nc4c3F)c12
• InChI: InChI=1S/C35H33F4N5O3/c1-19-13-35(34(7-8-34)9-10-43(35)15-19)17-46-33-41-29-22(32(42-33)44-11-12-45-16-23-26(38)30(23)44)14-40-28(27(29)39)21-4-2-3-20-5-6-24(37)31(25(20)21)47-18-36/h2-6,14,23,26,30H,1,7-13,15-18H2/t23-,26-,30-,35-/m0/s1/i18D2
• InChIKey: YPIPNAPOXNQCND-UFUZJMGJSA-N
• XLogP: 6.17
• TPSA: 72.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.69
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,7S,8S)-2-[7-[8-[dideuterio(fluoro)methoxy]-7-fluoronaphthalen-1-yl]-8-fluoro-2-[[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane?

The IUPAC name of (1S,7S,8S)-2-[7-[8-[dideuterio(fluoro)methoxy]-7-fluoronaphthalen-1-yl]-8-fluoro-2-[[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane (CID 176776502) is (1S,7S,8S)-2-[7-[8-[dideuterio(fluoro)methoxy]-7-fluoronaphthalen-1-yl]-8-fluoro-2-[[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane.

What is the SMILES notation for (1S,7S,8S)-2-[7-[8-[dideuterio(fluoro)methoxy]-7-fluoronaphthalen-1-yl]-8-fluoro-2-[[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane?

The canonical SMILES for (1S,7S,8S)-2-[7-[8-[dideuterio(fluoro)methoxy]-7-fluoronaphthalen-1-yl]-8-fluoro-2-[[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane is [2H]C([2H])(F)Oc1c(F)ccc2cccc(-c3ncc4c(N5CCOC[C@H]6[C@H](F)[C@H]65)nc(OC[C@]56CC(=C)CN5CCC65CC5)nc4c3F)c12.

What is the InChIKey of (1S,7S,8S)-2-[7-[8-[dideuterio(fluoro)methoxy]-7-fluoronaphthalen-1-yl]-8-fluoro-2-[[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane?

The InChIKey is YPIPNAPOXNQCND-UFUZJMGJSA-N. The full InChI is InChI=1S/C35H33F4N5O3/c1-19-13-35(34(7-8-34)9-10-43(35)15-19)17-46-33-41-29-22(32(42-33)44-11-12-45-16-23-26(38)30(23)44)14-40-28(27(29)39)21-4-2-3-20-5-6-24(37)31(25(20)21)47-18-36/h2-6,14,23,26,30H,1,7-13,15-18H2/t23-,26-,30-,35-/m0/s1/i18D2.

What are the key properties of (1S,7S,8S)-2-[7-[8-[dideuterio(fluoro)methoxy]-7-fluoronaphthalen-1-yl]-8-fluoro-2-[[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane?

(1S,7S,8S)-2-[7-[8-[dideuterio(fluoro)methoxy]-7-fluoronaphthalen-1-yl]-8-fluoro-2-[[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane has a molecular weight of 649.69 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7S,8S)-2-[7-[8-[dideuterio(fluoro)methoxy]-7-fluoronaphthalen-1-yl]-8-fluoro-2-[[(8R)-2-methylidenespiro[1,3,5,6-tetrahydropyrrolizine-7,1'-cyclopropane]-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane is sourced from PubChem (CID 176776502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).