(1R,11R)-17-(difluoromethoxy)-18-[2-(3-oxa-2-azabicyclo[3.2.1]octan-1-yl)pyrimidin-4-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one

C28H24F2N6O3 — CID 172838192

IUPAC(1R,11R)-17-(difluoromethoxy)-18-[2-(3-oxa-2-azabicyclo[3.2.1]octan-1-yl)pyrimidin-4-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one
SMILESO=C1N[C@@H]2C[C@H](c3c1ccc(OC(F)F)c3-c1ccnc(C34CCC(CON3)C4)n1)n1c2nc2ccccc21
InChIInChI=1S/C28H24F2N6O3/c29-27(30)39-21-6-5-15-22(20-11-18(33-25(15)37)24-32-16-3-1-2-4-19(16)36(20)24)23(21)17-8-10-31-26(34-17)28-9-7-14(12-28)13-38-35-28/h1-6,8,10,14,18,20,27,35H,7,9,11-13H2,(H,33,37)/t14?,18-,20-,28?/m1/s1
InChIKeyWLCFNJNCRAJUHW-XNSJKMHASA-N
MW530.54 g/mol
LogP4.40
Rot. Bonds4

About (1R,11R)-17-(difluoromethoxy)-18-[2-(3-oxa-2-azabicyclo[3.2.1]octan-1-yl)pyrimidin-4-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one

(1R,11R)-17-(difluoromethoxy)-18-[2-(3-oxa-2-azabicyclo[3.2.1]octan-1-yl)pyrimidin-4-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one (PubChem CID 172838192) has the molecular formula C28H24F2N6O3 and a molecular weight of 530.54 g/mol. Its IUPAC name is (1R,11R)-17-(difluoromethoxy)-18-[2-(3-oxa-2-azabicyclo[3.2.1]octan-1-yl)pyrimidin-4-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one.

Molecular Properties

Compound Name(1R,11R)-17-(difluoromethoxy)-18-[2-(3-oxa-2-azabicyclo[3.2.1]octan-1-yl)pyrimidin-4-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one
PubChem CID172838192
Molecular FormulaC28H24F2N6O3
Molecular Weight530.54 g/mol
Exact Mass530.19
IUPAC Name(1R,11R)-17-(difluoromethoxy)-18-[2-(3-oxa-2-azabicyclo[3.2.1]octan-1-yl)pyrimidin-4-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one
SMILESO=C1N[C@@H]2C[C@H](c3c1ccc(OC(F)F)c3-c1ccnc(C34CCC(CON3)C4)n1)n1c2nc2ccccc21
InChIInChI=1S/C28H24F2N6O3/c29-27(30)39-21-6-5-15-22(20-11-18(33-25(15)37)24-32-16-3-1-2-4-19(16)36(20)24)23(21)17-8-10-31-26(34-17)28-9-7-14(12-28)13-38-35-28/h1-6,8,10,14,18,20,27,35H,7,9,11-13H2,(H,33,37)/t14?,18-,20-,28?/m1/s1
InChIKeyWLCFNJNCRAJUHW-XNSJKMHASA-N
XLogP4.40
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.54
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R,11R)-17-(difluoromethoxy)-18-[2-(3-oxa-2-azabicyclo[3.2.1]octan-1-yl)pyrimidin-4-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one with MolForge

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Related Compounds

(1R,11R)-17-(difluoromethoxy)-18-[2-(1-oxo-1,4-thiazinan-4-yl)pyrimidin-4-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one
CID 172820919
(1R,11R)-17-(difluoromethoxy)-18-(2-oxo-1H-pyrimidin-6-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one
CID 172706941
(1R,11R)-17-(difluoromethoxy)-18-[6-(2-hydroxypropanoyl)-2-pyridinyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one
CID 172784130
(1R,11R)-17-chloro-18-(difluoromethoxy)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one
CID 172680116
(1R,11R)-17-(difluoromethoxy)-18-[6-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]-2-pyridinyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one
CID 172864496
(1R,11R)-16-(difluoromethoxy)-17-ethyl-18-[2-(2-hydroxypropanoyl)pyrimidin-4-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one
CID 172776671
(1R,11R)-16-(difluoromethoxy)-17-fluoro-18-[2-[[3-hydroxy-2-(trifluoromethyl)azetidin-1-yl]methyl]pyrimidin-4-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one
CID 172716233
(1R,11R)-16-(difluoromethoxy)-17-fluoro-18-(2-propan-2-ylpyrimidin-5-yl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one
CID 172740567
(1R,11R)-16-(difluoromethoxy)-17-[4-(difluoromethyl)-5-(2-hydroxypropan-2-yl)pyrimidin-2-yl]-18-fluoro-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-13-one
CID 172837686
(1R,11R)-18-(difluoromethoxy)-5-(2-oxo-1H-pyrimidin-5-yl)-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 121256552
5-[2-(3,3-difluoroazetidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-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 121256614
(1R,11R)-18-(difluoromethoxy)-5-(4-dimethylphosphoryl-3,5-difluorophenyl)-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 171643837

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-17-(difluoromethoxy)-18-[2-(3-oxa-2-azabicyclo[3.2.1]octan-1-yl)pyrimidin-4-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one?
The IUPAC name of (1R,11R)-17-(difluoromethoxy)-18-[2-(3-oxa-2-azabicyclo[3.2.1]octan-1-yl)pyrimidin-4-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one (CID 172838192) is (1R,11R)-17-(difluoromethoxy)-18-[2-(3-oxa-2-azabicyclo[3.2.1]octan-1-yl)pyrimidin-4-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one.
What is the SMILES notation for (1R,11R)-17-(difluoromethoxy)-18-[2-(3-oxa-2-azabicyclo[3.2.1]octan-1-yl)pyrimidin-4-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one?
The canonical SMILES for (1R,11R)-17-(difluoromethoxy)-18-[2-(3-oxa-2-azabicyclo[3.2.1]octan-1-yl)pyrimidin-4-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one is O=C1N[C@@H]2C[C@H](c3c1ccc(OC(F)F)c3-c1ccnc(C34CCC(CON3)C4)n1)n1c2nc2ccccc21.
What is the InChIKey of (1R,11R)-17-(difluoromethoxy)-18-[2-(3-oxa-2-azabicyclo[3.2.1]octan-1-yl)pyrimidin-4-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one?
The InChIKey is WLCFNJNCRAJUHW-XNSJKMHASA-N. The full InChI is InChI=1S/C28H24F2N6O3/c29-27(30)39-21-6-5-15-22(20-11-18(33-25(15)37)24-32-16-3-1-2-4-19(16)36(20)24)23(21)17-8-10-31-26(34-17)28-9-7-14(12-28)13-38-35-28/h1-6,8,10,14,18,20,27,35H,7,9,11-13H2,(H,33,37)/t14?,18-,20-,28?/m1/s1.
What are the key properties of (1R,11R)-17-(difluoromethoxy)-18-[2-(3-oxa-2-azabicyclo[3.2.1]octan-1-yl)pyrimidin-4-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one?
(1R,11R)-17-(difluoromethoxy)-18-[2-(3-oxa-2-azabicyclo[3.2.1]octan-1-yl)pyrimidin-4-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one has a molecular weight of 530.54 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-17-(difluoromethoxy)-18-[2-(3-oxa-2-azabicyclo[3.2.1]octan-1-yl)pyrimidin-4-yl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 172838192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).