(12R)-5-fluoro-12,27-dimethyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one

C37H44FN7O3 — CID 176824097

About (12R)-5-fluoro-12,27-dimethyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one

(12R)-5-fluoro-12,27-dimethyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one (PubChem CID 176824097) has the molecular formula C37H44FN7O3 and a molecular weight of 653.80 g/mol. Its IUPAC name is (12R)-5-fluoro-12,27-dimethyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one.

Molecular Properties

• Compound Name: (12R)-5-fluoro-12,27-dimethyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one
• PubChem CID: 176824097
• Molecular Formula: C37H44FN7O3
• Molecular Weight: 653.80 g/mol
• Exact Mass: 653.35
• IUPAC Name: (12R)-5-fluoro-12,27-dimethyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one
• SMILES: Cc1cc2cc(n1)-c1cnc(F)cc1OCCC[C@@H](C)Cn1c(nc3ccc(N4CCC5(CC4)CCN(C4COC4)CC5)cc31)NC2=O
• InChI: InChI=1S/C37H44FN7O3/c1-24-4-3-15-48-33-19-34(38)39-20-29(33)31-17-26(16-25(2)40-31)35(46)42-36-41-30-6-5-27(18-32(30)45(36)21-24)43-11-7-37(8-12-43)9-13-44(14-10-37)28-22-47-23-28/h5-6,16-20,24,28H,3-4,7-15,21-23H2,1-2H3,(H,41,42,46)/t24-/m1/s1
• InChIKey: WGMNEZHGBGFELU-XMMPIXPASA-N
• XLogP: 6.08
• TPSA: 97.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.80
LogP ≤ 5	6.08
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 (12R)-5-fluoro-12,27-dimethyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one?

The IUPAC name of (12R)-5-fluoro-12,27-dimethyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one (CID 176824097) is (12R)-5-fluoro-12,27-dimethyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one.

What is the SMILES notation for (12R)-5-fluoro-12,27-dimethyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one?

The canonical SMILES for (12R)-5-fluoro-12,27-dimethyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one is Cc1cc2cc(n1)-c1cnc(F)cc1OCCC[C@@H](C)Cn1c(nc3ccc(N4CCC5(CC4)CCN(C4COC4)CC5)cc31)NC2=O.

What is the InChIKey of (12R)-5-fluoro-12,27-dimethyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one?

The InChIKey is WGMNEZHGBGFELU-XMMPIXPASA-N. The full InChI is InChI=1S/C37H44FN7O3/c1-24-4-3-15-48-33-19-34(38)39-20-29(33)31-17-26(16-25(2)40-31)35(46)42-36-41-30-6-5-27(18-32(30)45(36)21-24)43-11-7-37(8-12-43)9-13-44(14-10-37)28-22-47-23-28/h5-6,16-20,24,28H,3-4,7-15,21-23H2,1-2H3,(H,41,42,46)/t24-/m1/s1.

What are the key properties of (12R)-5-fluoro-12,27-dimethyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one?

(12R)-5-fluoro-12,27-dimethyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one has a molecular weight of 653.80 g/mol, XLogP of 6.08, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (12R)-5-fluoro-12,27-dimethyl-17-[9-(oxetan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15(20),16,18,21,25(29),26-decaen-24-one is sourced from PubChem (CID 176824097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).