18-(difluoromethoxy)-5-(4-hydroxybut-1-ynyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

C23H19F2N3O3 — CID 171805634

IUPAC18-(difluoromethoxy)-5-(4-hydroxybut-1-ynyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nc3ccc(C#CCCO)cc3n12
InChIInChI=1S/C23H19F2N3O3/c1-27-18-12-17(20-14(22(27)30)6-4-7-19(20)31-23(24)25)28-16-11-13(5-2-3-10-29)8-9-15(16)26-21(18)28/h4,6-9,11,17-18,23,29H,3,10,12H2,1H3
InChIKeyXJDXWAAWEPMTDZ-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.49
Rot. Bonds3

About 18-(difluoromethoxy)-5-(4-hydroxybut-1-ynyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

18-(difluoromethoxy)-5-(4-hydroxybut-1-ynyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 171805634) has the molecular formula C23H19F2N3O3 and a molecular weight of 423.42 g/mol. Its IUPAC name is 18-(difluoromethoxy)-5-(4-hydroxybut-1-ynyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

Compound Name18-(difluoromethoxy)-5-(4-hydroxybut-1-ynyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
PubChem CID171805634
Molecular FormulaC23H19F2N3O3
Molecular Weight423.42 g/mol
Exact Mass423.14
IUPAC Name18-(difluoromethoxy)-5-(4-hydroxybut-1-ynyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nc3ccc(C#CCCO)cc3n12
InChIInChI=1S/C23H19F2N3O3/c1-27-18-12-17(20-14(22(27)30)6-4-7-19(20)31-23(24)25)28-16-11-13(5-2-3-10-29)8-9-15(16)26-21(18)28/h4,6-9,11,17-18,23,29H,3,10,12H2,1H3
InChIKeyXJDXWAAWEPMTDZ-UHFFFAOYSA-N
XLogP3.49
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 18-(difluoromethoxy)-5-(4-hydroxybut-1-ynyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one with MolForge

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Related Compounds

(1R)-18-(difluoromethoxy)-12-methyl-5-pent-1-ynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 174340625
(1R)-18-(difluoromethoxy)-12-methyl-5-(4-pyrrolidin-1-ylbut-1-ynyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171806182
(1R,11R)-18-(difluoromethoxy)-5-(5-hydroxyhex-1-ynyl)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171805890
(1R)-18-(difluoromethoxy)-12-methyl-5-[3-(1-methylpiperidin-4-yl)oxyprop-1-ynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 174341305
(1R,11R)-5-[4-(azetidin-1-yl)but-1-ynyl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171806139
(1R,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(1-methylpyrazol-3-yl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171805785
18-(difluoromethoxy)-12-methyl-5-[2-(3-oxocyclobutyl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 174343110
(1R)-5-[2-(2,2-difluorocyclopropyl)ethynyl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one;ethane
CID 171806183
18-(difluoromethoxy)-12-methyl-5-[2-(6-methyl-3-pyridinyl)ethynyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171805830
methyl 4-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]but-3-ynoate
CID 171806169
(1R,11R)-18-(difluoromethoxy)-5-(4-hydroxy-4-methylpent-1-ynyl)-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171806215
3-[(1R,11R)-18-(difluoromethoxy)-13-oxo-12-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-5-yl]prop-2-ynyl methanesulfonate
CID 171805957

Frequently Asked Questions

What is the IUPAC name of 18-(difluoromethoxy)-5-(4-hydroxybut-1-ynyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The IUPAC name of 18-(difluoromethoxy)-5-(4-hydroxybut-1-ynyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one (CID 171805634) is 18-(difluoromethoxy)-5-(4-hydroxybut-1-ynyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one.
What is the SMILES notation for 18-(difluoromethoxy)-5-(4-hydroxybut-1-ynyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The canonical SMILES for 18-(difluoromethoxy)-5-(4-hydroxybut-1-ynyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one is CN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nc3ccc(C#CCCO)cc3n12.
What is the InChIKey of 18-(difluoromethoxy)-5-(4-hydroxybut-1-ynyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
The InChIKey is XJDXWAAWEPMTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O3/c1-27-18-12-17(20-14(22(27)30)6-4-7-19(20)31-23(24)25)28-16-11-13(5-2-3-10-29)8-9-15(16)26-21(18)28/h4,6-9,11,17-18,23,29H,3,10,12H2,1H3.
What are the key properties of 18-(difluoromethoxy)-5-(4-hydroxybut-1-ynyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
18-(difluoromethoxy)-5-(4-hydroxybut-1-ynyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 423.42 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(difluoromethoxy)-5-(4-hydroxybut-1-ynyl)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 171805634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).