(Z)-2-(8,16-dimethyl-15-oxo-6,9-dioxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-22-yl)-3-(methylamino)prop-2-enimidoyl fluoride

C27H29FN6O3 — CID 177039279

IUPAC(Z)-2-(8,16-dimethyl-15-oxo-6,9-dioxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-22-yl)-3-(methylamino)prop-2-enimidoyl fluoride
SMILES[H]/N=C(F)/C(=C\NC)c1[nH]c2ncc3c4c2c1-c1ccc(cc1)OCC(C)OC1CCC(C1)n4c(=O)n3C
InChIInChI=1S/C27H29FN6O3/c1-14-13-36-17-7-4-15(5-8-17)21-22-24-20(12-31-26(22)32-23(21)19(11-30-2)25(28)29)33(3)27(35)34(24)16-6-9-18(10-16)37-14/h4-5,7-8,11-12,14,16,18,29-30H,6,9-10,13H2,1-3H3,(H,31,32)/b19-11-,29-25-
InChIKeyGNWMZAQYVVMEPX-RGPDSOJASA-N
MW504.57 g/mol
LogP4.28
Rot. Bonds3

About (Z)-2-(8,16-dimethyl-15-oxo-6,9-dioxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-22-yl)-3-(methylamino)prop-2-enimidoyl fluoride

(Z)-2-(8,16-dimethyl-15-oxo-6,9-dioxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-22-yl)-3-(methylamino)prop-2-enimidoyl fluoride (PubChem CID 177039279) has the molecular formula C27H29FN6O3 and a molecular weight of 504.57 g/mol. Its IUPAC name is (Z)-2-(8,16-dimethyl-15-oxo-6,9-dioxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-22-yl)-3-(methylamino)prop-2-enimidoyl fluoride.

Molecular Properties

Compound Name(Z)-2-(8,16-dimethyl-15-oxo-6,9-dioxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-22-yl)-3-(methylamino)prop-2-enimidoyl fluoride
PubChem CID177039279
Molecular FormulaC27H29FN6O3
Molecular Weight504.57 g/mol
Exact Mass504.23
IUPAC Name(Z)-2-(8,16-dimethyl-15-oxo-6,9-dioxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-22-yl)-3-(methylamino)prop-2-enimidoyl fluoride
SMILES[H]/N=C(F)/C(=C\NC)c1[nH]c2ncc3c4c2c1-c1ccc(cc1)OCC(C)OC1CCC(C1)n4c(=O)n3C
InChIInChI=1S/C27H29FN6O3/c1-14-13-36-17-7-4-15(5-8-17)21-22-24-20(12-31-26(22)32-23(21)19(11-30-2)25(28)29)33(3)27(35)34(24)16-6-9-18(10-16)37-14/h4-5,7-8,11-12,14,16,18,29-30H,6,9-10,13H2,1-3H3,(H,31,32)/b19-11-,29-25-
InChIKeyGNWMZAQYVVMEPX-RGPDSOJASA-N
XLogP4.28
TPSA109.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.57
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z)-2-(8,16-dimethyl-15-oxo-6,9-dioxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-22-yl)-3-(methylamino)prop-2-enimidoyl fluoride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(8,16-dimethyl-15-oxo-6,9-dioxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-22-yl)-3-(methylamino)prop-2-enimidoyl fluoride?
The IUPAC name of (Z)-2-(8,16-dimethyl-15-oxo-6,9-dioxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-22-yl)-3-(methylamino)prop-2-enimidoyl fluoride (CID 177039279) is (Z)-2-(8,16-dimethyl-15-oxo-6,9-dioxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-22-yl)-3-(methylamino)prop-2-enimidoyl fluoride.
What is the SMILES notation for (Z)-2-(8,16-dimethyl-15-oxo-6,9-dioxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-22-yl)-3-(methylamino)prop-2-enimidoyl fluoride?
The canonical SMILES for (Z)-2-(8,16-dimethyl-15-oxo-6,9-dioxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-22-yl)-3-(methylamino)prop-2-enimidoyl fluoride is [H]/N=C(F)/C(=C\NC)c1[nH]c2ncc3c4c2c1-c1ccc(cc1)OCC(C)OC1CCC(C1)n4c(=O)n3C.
What is the InChIKey of (Z)-2-(8,16-dimethyl-15-oxo-6,9-dioxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-22-yl)-3-(methylamino)prop-2-enimidoyl fluoride?
The InChIKey is GNWMZAQYVVMEPX-RGPDSOJASA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-14-13-36-17-7-4-15(5-8-17)21-22-24-20(12-31-26(22)32-23(21)19(11-30-2)25(28)29)33(3)27(35)34(24)16-6-9-18(10-16)37-14/h4-5,7-8,11-12,14,16,18,29-30H,6,9-10,13H2,1-3H3,(H,31,32)/b19-11-,29-25-.
What are the key properties of (Z)-2-(8,16-dimethyl-15-oxo-6,9-dioxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-22-yl)-3-(methylamino)prop-2-enimidoyl fluoride?
(Z)-2-(8,16-dimethyl-15-oxo-6,9-dioxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-22-yl)-3-(methylamino)prop-2-enimidoyl fluoride has a molecular weight of 504.57 g/mol, XLogP of 4.28, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(8,16-dimethyl-15-oxo-6,9-dioxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-22-yl)-3-(methylamino)prop-2-enimidoyl fluoride is sourced from PubChem (CID 177039279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).