18-(difluoromethoxy)-5-(5-fluoro-3-pyridinyl)-12-methyl-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

C23H16F3N5O2 — CID 176711894

IUPAC18-(difluoromethoxy)-5-(5-fluoro-3-pyridinyl)-12-methyl-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
SMILESCN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3ccc(-c4cncc(F)c4)nc3c12
InChIInChI=1S/C23H16F3N5O2/c1-30-16-8-14(18-13(22(30)32)3-2-4-17(18)33-23(25)26)19-20(16)29-31-6-5-15(28-21(19)31)11-7-12(24)10-27-9-11/h2-7,9-10,14,16,23H,8H2,1H3
InChIKeyIFUJGLRPLGVYCU-UHFFFAOYSA-N
MW451.41 g/mol
LogP4.19
Rot. Bonds3

About 18-(difluoromethoxy)-5-(5-fluoro-3-pyridinyl)-12-methyl-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

18-(difluoromethoxy)-5-(5-fluoro-3-pyridinyl)-12-methyl-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 176711894) has the molecular formula C23H16F3N5O2 and a molecular weight of 451.41 g/mol. Its IUPAC name is 18-(difluoromethoxy)-5-(5-fluoro-3-pyridinyl)-12-methyl-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 Name18-(difluoromethoxy)-5-(5-fluoro-3-pyridinyl)-12-methyl-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 CID176711894
Molecular FormulaC23H16F3N5O2
Molecular Weight451.41 g/mol
Exact Mass451.13
IUPAC Name18-(difluoromethoxy)-5-(5-fluoro-3-pyridinyl)-12-methyl-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
SMILESCN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3ccc(-c4cncc(F)c4)nc3c12
InChIInChI=1S/C23H16F3N5O2/c1-30-16-8-14(18-13(22(30)32)3-2-4-17(18)33-23(25)26)19-20(16)29-31-6-5-15(28-21(19)31)11-7-12(24)10-27-9-11/h2-7,9-10,14,16,23H,8H2,1H3
InChIKeyIFUJGLRPLGVYCU-UHFFFAOYSA-N
XLogP4.19
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 18-(difluoromethoxy)-5-(5-fluoro-3-pyridinyl)-12-methyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(difluoromethoxy)-5-(5-fluoro-3-pyridinyl)-12-methyl-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 18-(difluoromethoxy)-5-(5-fluoro-3-pyridinyl)-12-methyl-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 176711894) is 18-(difluoromethoxy)-5-(5-fluoro-3-pyridinyl)-12-methyl-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 18-(difluoromethoxy)-5-(5-fluoro-3-pyridinyl)-12-methyl-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 18-(difluoromethoxy)-5-(5-fluoro-3-pyridinyl)-12-methyl-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 CN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3ccc(-c4cncc(F)c4)nc3c12.
What is the InChIKey of 18-(difluoromethoxy)-5-(5-fluoro-3-pyridinyl)-12-methyl-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 IFUJGLRPLGVYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N5O2/c1-30-16-8-14(18-13(22(30)32)3-2-4-17(18)33-23(25)26)19-20(16)29-31-6-5-15(28-21(19)31)11-7-12(24)10-27-9-11/h2-7,9-10,14,16,23H,8H2,1H3.
What are the key properties of 18-(difluoromethoxy)-5-(5-fluoro-3-pyridinyl)-12-methyl-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?
18-(difluoromethoxy)-5-(5-fluoro-3-pyridinyl)-12-methyl-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 451.41 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(difluoromethoxy)-5-(5-fluoro-3-pyridinyl)-12-methyl-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 176711894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).