(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

C24H21F2N3O2 — CID 174340625

IUPAC(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
SMILESCCCC#Cc1ccc2nc3n(c2c1)[C@@H]1CC3N(C)C(=O)c2cccc(OC(F)F)c21
InChIInChI=1S/C24H21F2N3O2/c1-3-4-5-7-14-10-11-16-17(12-14)29-18-13-19(22(29)27-16)28(2)23(30)15-8-6-9-20(21(15)18)31-24(25)26/h6,8-12,18-19,24H,3-4,13H2,1-2H3/t18-,19?/m1/s1
InChIKeyDUFPBSQRJHXQEX-MRTLOADZSA-N
MW421.45 g/mol
LogP4.91
Rot. Bonds3

About (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

(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 (PubChem CID 174340625) has the molecular formula C24H21F2N3O2 and a molecular weight of 421.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174340625
Molecular FormulaC24H21F2N3O2
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name(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
SMILESCCCC#Cc1ccc2nc3n(c2c1)[C@@H]1CC3N(C)C(=O)c2cccc(OC(F)F)c21
InChIInChI=1S/C24H21F2N3O2/c1-3-4-5-7-14-10-11-16-17(12-14)29-18-13-19(22(29)27-16)28(2)23(30)15-8-6-9-20(21(15)18)31-24(25)26/h6,8-12,18-19,24H,3-4,13H2,1-2H3/t18-,19?/m1/s1
InChIKeyDUFPBSQRJHXQEX-MRTLOADZSA-N
XLogP4.91
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
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
(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
(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
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
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC#Cc1ccc2nc3n(c2c1)[C@@H]1CC3N(C)C(=O)c2cccc(OC(F)F)c21.
What is the InChIKey of (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?
The InChIKey is DUFPBSQRJHXQEX-MRTLOADZSA-N. The full InChI is InChI=1S/C24H21F2N3O2/c1-3-4-5-7-14-10-11-16-17(12-14)29-18-13-19(22(29)27-16)28(2)23(30)15-8-6-9-20(21(15)18)31-24(25)26/h6,8-12,18-19,24H,3-4,13H2,1-2H3/t18-,19?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 421.45 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174340625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).