1-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methylnaphthalen-2-ol

C33H31F2N5O3 — CID 175945100

About 1-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methylnaphthalen-2-ol

1-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methylnaphthalen-2-ol (PubChem CID 175945100) has the molecular formula C33H31F2N5O3 and a molecular weight of 583.64 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 1-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methylnaphthalen-2-ol
• PubChem CID: 175945100
• Molecular Formula: C33H31F2N5O3
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.24
• IUPAC Name: 1-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methylnaphthalen-2-ol
• SMILES: Cc1ccc2c(-c3ncc4c(-c5ccc6n5CCOC6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c(O)ccc2c1
• InChI: InChI=1S/C33H31F2N5O3/c1-19-3-6-23-20(13-19)4-8-26(41)27(23)31-28(35)30-24(15-36-31)29(25-7-5-22-17-42-12-11-40(22)25)37-32(38-30)43-18-33-9-2-10-39(33)16-21(34)14-33/h3-8,13,15,21,41H,2,9-12,14,16-18H2,1H3/t21-,33+/m1/s1
• InChIKey: VDMFCNHUJFHRMG-PPGPUPIYSA-N
• XLogP: 5.95
• TPSA: 85.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methylnaphthalen-2-ol?

The IUPAC name of 1-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methylnaphthalen-2-ol (CID 175945100) is 1-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methylnaphthalen-2-ol.

What is the SMILES notation for 1-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methylnaphthalen-2-ol?

The canonical SMILES for 1-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methylnaphthalen-2-ol is Cc1ccc2c(-c3ncc4c(-c5ccc6n5CCOC6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c(O)ccc2c1.

What is the InChIKey of 1-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methylnaphthalen-2-ol?

The InChIKey is VDMFCNHUJFHRMG-PPGPUPIYSA-N. The full InChI is InChI=1S/C33H31F2N5O3/c1-19-3-6-23-20(13-19)4-8-26(41)27(23)31-28(35)30-24(15-36-31)29(25-7-5-22-17-42-12-11-40(22)25)37-32(38-30)43-18-33-9-2-10-39(33)16-21(34)14-33/h3-8,13,15,21,41H,2,9-12,14,16-18H2,1H3/t21-,33+/m1/s1.

What are the key properties of 1-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methylnaphthalen-2-ol?

1-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methylnaphthalen-2-ol has a molecular weight of 583.64 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazin-6-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-6-methylnaphthalen-2-ol is sourced from PubChem (CID 175945100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).