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

C25H35ClF2N6O4 — CID 176727895

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

tert-butyl 2-[7-chloro-8-fluoro-2-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate (PubChem CID 176727895) has the molecular formula C25H35ClF2N6O4 and a molecular weight of 557.04 g/mol. Its IUPAC name is tert-butyl 2-[7-chloro-8-fluoro-2-[[(3R,5R)-3-fluoroazocan-5-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-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate
• PubChem CID: 176727895
• Molecular Formula: C25H35ClF2N6O4
• Molecular Weight: 557.04 g/mol
• Exact Mass: 556.24
• IUPAC Name: tert-butyl 2-[7-chloro-8-fluoro-2-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(O)CCCN1c1nc(OC[C@@H]2CCCNC[C@H](F)C2)nc2c(F)c(Cl)ncc12
• InChI: InChI=1S/C25H35ClF2N6O4/c1-25(2,3)38-24(36)34-13-17(35)7-5-9-33(34)22-18-12-30-21(26)19(28)20(18)31-23(32-22)37-14-15-6-4-8-29-11-16(27)10-15/h12,15-17,29,35H,4-11,13-14H2,1-3H3/t15-,16-,17?/m1/s1
• InChIKey: GPOCPKNFHMMSGN-YNPPLXCJSA-N
• XLogP: 4.04
• TPSA: 112.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.04
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
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-[[(3R,5R)-3-fluoroazocan-5-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-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate (CID 176727895) is tert-butyl 2-[7-chloro-8-fluoro-2-[[(3R,5R)-3-fluoroazocan-5-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-[[(3R,5R)-3-fluoroazocan-5-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-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)CCCN1c1nc(OC[C@@H]2CCCNC[C@H](F)C2)nc2c(F)c(Cl)ncc12.

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

The InChIKey is GPOCPKNFHMMSGN-YNPPLXCJSA-N. The full InChI is InChI=1S/C25H35ClF2N6O4/c1-25(2,3)38-24(36)34-13-17(35)7-5-9-33(34)22-18-12-30-21(26)19(28)20(18)31-23(32-22)37-14-15-6-4-8-29-11-16(27)10-15/h12,15-17,29,35H,4-11,13-14H2,1-3H3/t15-,16-,17?/m1/s1.

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

tert-butyl 2-[7-chloro-8-fluoro-2-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate has a molecular weight of 557.04 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 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-[[(3R,5R)-3-fluoroazocan-5-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-hydroxydiazepane-1-carboxylate is sourced from PubChem (CID 176727895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).