tert-butyl 2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate

C25H33ClF2N6O4 — CID 176727668

About tert-butyl 2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate

tert-butyl 2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate (PubChem CID 176727668) has the molecular formula C25H33ClF2N6O4 and a molecular weight of 555.03 g/mol. Its IUPAC name is tert-butyl 2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate
• PubChem CID: 176727668
• Molecular Formula: C25H33ClF2N6O4
• Molecular Weight: 555.03 g/mol
• Exact Mass: 554.22
• IUPAC Name: tert-butyl 2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(O)CCCN1c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Cl)ncc12
• InChI: InChI=1S/C25H33ClF2N6O4/c1-24(2,3)38-23(36)34-13-16(35)6-4-9-33(34)21-17-11-29-20(26)18(28)19(17)30-22(31-21)37-14-25-7-5-8-32(25)12-15(27)10-25/h11,15-16,35H,4-10,12-14H2,1-3H3/t15-,16?,25+/m1/s1
• InChIKey: GCHAXMRMRMWGAU-ZFKTXOQSSA-N
• XLogP: 3.89
• TPSA: 104.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.03
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate?

The IUPAC name of tert-butyl 2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate (CID 176727668) is tert-butyl 2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate?

The canonical SMILES for tert-butyl 2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)CCCN1c1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Cl)ncc12.

What is the InChIKey of tert-butyl 2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate?

The InChIKey is GCHAXMRMRMWGAU-ZFKTXOQSSA-N. The full InChI is InChI=1S/C25H33ClF2N6O4/c1-24(2,3)38-23(36)34-13-16(35)6-4-9-33(34)21-17-11-29-20(26)18(28)19(17)30-22(31-21)37-14-25-7-5-8-32(25)12-15(27)10-25/h11,15-16,35H,4-10,12-14H2,1-3H3/t15-,16?,25+/m1/s1.

What are the key properties of tert-butyl 2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate?

tert-butyl 2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate has a molecular weight of 555.03 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate is sourced from PubChem (CID 176727668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).