3-[3-[(12R)-5,18-difluoro-12,27-dimethyl-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-17-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propanamide

C37H44F2N8O3 — CID 176824021

About 3-[3-[(12R)-5,18-difluoro-12,27-dimethyl-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-17-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propanamide

3-[3-[(12R)-5,18-difluoro-12,27-dimethyl-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-17-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propanamide (PubChem CID 176824021) has the molecular formula C37H44F2N8O3 and a molecular weight of 686.81 g/mol. Its IUPAC name is 3-[3-[(12R)-5,18-difluoro-12,27-dimethyl-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-17-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propanamide.

Molecular Properties

• Compound Name: 3-[3-[(12R)-5,18-difluoro-12,27-dimethyl-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-17-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propanamide
• PubChem CID: 176824021
• Molecular Formula: C37H44F2N8O3
• Molecular Weight: 686.81 g/mol
• Exact Mass: 686.35
• IUPAC Name: 3-[3-[(12R)-5,18-difluoro-12,27-dimethyl-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-17-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propanamide
• SMILES: Cc1cc2cc(n1)-c1cnc(F)cc1OCCC[C@@H](C)Cn1c(nc3cc(F)c(N4CCC5(CCN(CCC(N)=O)CC5)CC4)cc31)NC2=O
• InChI: InChI=1S/C37H44F2N8O3/c1-23-4-3-15-50-32-20-33(39)41-21-26(32)28-17-25(16-24(2)42-28)35(49)44-36-43-29-18-27(38)30(19-31(29)47(36)22-23)46-13-8-37(9-14-46)6-11-45(12-7-37)10-5-34(40)48/h16-21,23H,3-15,22H2,1-2H3,(H2,40,48)(H,43,44,49)/t23-/m1/s1
• InChIKey: BAFJDGLOBOUVSB-HSZRJFAPSA-N
• XLogP: 5.70
• TPSA: 131.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.81
LogP ≤ 5	5.70
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 3-[3-[(12R)-5,18-difluoro-12,27-dimethyl-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-17-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propanamide?

The IUPAC name of 3-[3-[(12R)-5,18-difluoro-12,27-dimethyl-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-17-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propanamide (CID 176824021) is 3-[3-[(12R)-5,18-difluoro-12,27-dimethyl-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-17-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propanamide.

What is the SMILES notation for 3-[3-[(12R)-5,18-difluoro-12,27-dimethyl-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-17-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propanamide?

The canonical SMILES for 3-[3-[(12R)-5,18-difluoro-12,27-dimethyl-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-17-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propanamide is Cc1cc2cc(n1)-c1cnc(F)cc1OCCC[C@@H](C)Cn1c(nc3cc(F)c(N4CCC5(CCN(CCC(N)=O)CC5)CC4)cc31)NC2=O.

What is the InChIKey of 3-[3-[(12R)-5,18-difluoro-12,27-dimethyl-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-17-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propanamide?

The InChIKey is BAFJDGLOBOUVSB-HSZRJFAPSA-N. The full InChI is InChI=1S/C37H44F2N8O3/c1-23-4-3-15-50-32-20-33(39)41-21-26(32)28-17-25(16-24(2)42-28)35(49)44-36-43-29-18-27(38)30(19-31(29)47(36)22-23)46-13-8-37(9-14-46)6-11-45(12-7-37)10-5-34(40)48/h16-21,23H,3-15,22H2,1-2H3,(H2,40,48)(H,43,44,49)/t23-/m1/s1.

What are the key properties of 3-[3-[(12R)-5,18-difluoro-12,27-dimethyl-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-17-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propanamide?

3-[3-[(12R)-5,18-difluoro-12,27-dimethyl-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-17-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propanamide has a molecular weight of 686.81 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(12R)-5,18-difluoro-12,27-dimethyl-24-oxo-8-oxa-4,14,21,23,28-pentazapentacyclo[23.3.1.02,7.014,22.015,20]nonacosa-1(28),2,4,6,15,17,19,21,25(29),26-decaen-17-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propanamide is sourced from PubChem (CID 176824021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).