5-(1-amino-3-methyliminoprop-1-en-2-yl)-18-(difluoromethoxy)-6-fluoro-12-(trihydroxymethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

C22H19F3N6O5 — CID 176711530

About 5-(1-amino-3-methyliminoprop-1-en-2-yl)-18-(difluoromethoxy)-6-fluoro-12-(trihydroxymethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

5-(1-amino-3-methyliminoprop-1-en-2-yl)-18-(difluoromethoxy)-6-fluoro-12-(trihydroxymethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 176711530) has the molecular formula C22H19F3N6O5 and a molecular weight of 504.43 g/mol. Its IUPAC name is 5-(1-amino-3-methyliminoprop-1-en-2-yl)-18-(difluoromethoxy)-6-fluoro-12-(trihydroxymethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

• Compound Name: 5-(1-amino-3-methyliminoprop-1-en-2-yl)-18-(difluoromethoxy)-6-fluoro-12-(trihydroxymethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
• PubChem CID: 176711530
• Molecular Formula: C22H19F3N6O5
• Molecular Weight: 504.43 g/mol
• Exact Mass: 504.14
• IUPAC Name: 5-(1-amino-3-methyliminoprop-1-en-2-yl)-18-(difluoromethoxy)-6-fluoro-12-(trihydroxymethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
• SMILES: C/N=C/C(=CN)c1nc2c3c(nn2cc1F)C1CC3c2c(OC(F)F)cccc2C(=O)N1C(O)(O)O
• InChI: InChI=1S/C22H19F3N6O5/c1-27-7-9(6-26)17-12(23)8-30-19(28-17)16-11-5-13(18(16)29-30)31(22(33,34)35)20(32)10-3-2-4-14(15(10)11)36-21(24)25/h2-4,6-8,11,13,21,33-35H,5,26H2,1H3/b9-6?,27-7+
• InChIKey: WHPRPHQIPSZUKY-BWTTWHGLSA-N
• XLogP: 1.09
• TPSA: 158.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.43
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-3-methyliminoprop-1-en-2-yl)-18-(difluoromethoxy)-6-fluoro-12-(trihydroxymethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The IUPAC name of 5-(1-amino-3-methyliminoprop-1-en-2-yl)-18-(difluoromethoxy)-6-fluoro-12-(trihydroxymethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (CID 176711530) is 5-(1-amino-3-methyliminoprop-1-en-2-yl)-18-(difluoromethoxy)-6-fluoro-12-(trihydroxymethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.

What is the SMILES notation for 5-(1-amino-3-methyliminoprop-1-en-2-yl)-18-(difluoromethoxy)-6-fluoro-12-(trihydroxymethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The canonical SMILES for 5-(1-amino-3-methyliminoprop-1-en-2-yl)-18-(difluoromethoxy)-6-fluoro-12-(trihydroxymethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is C/N=C/C(=CN)c1nc2c3c(nn2cc1F)C1CC3c2c(OC(F)F)cccc2C(=O)N1C(O)(O)O.

What is the InChIKey of 5-(1-amino-3-methyliminoprop-1-en-2-yl)-18-(difluoromethoxy)-6-fluoro-12-(trihydroxymethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The InChIKey is WHPRPHQIPSZUKY-BWTTWHGLSA-N. The full InChI is InChI=1S/C22H19F3N6O5/c1-27-7-9(6-26)17-12(23)8-30-19(28-17)16-11-5-13(18(16)29-30)31(22(33,34)35)20(32)10-3-2-4-14(15(10)11)36-21(24)25/h2-4,6-8,11,13,21,33-35H,5,26H2,1H3/b9-6?,27-7+.

What are the key properties of 5-(1-amino-3-methyliminoprop-1-en-2-yl)-18-(difluoromethoxy)-6-fluoro-12-(trihydroxymethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

5-(1-amino-3-methyliminoprop-1-en-2-yl)-18-(difluoromethoxy)-6-fluoro-12-(trihydroxymethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 504.43 g/mol, XLogP of 1.09, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-amino-3-methyliminoprop-1-en-2-yl)-18-(difluoromethoxy)-6-fluoro-12-(trihydroxymethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 176711530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).