(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

C22H15F2N5O3 — CID 172706941

IUPAC(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
SMILESO=C1N[C@@H]2C[C@H](c3c1ccc(OC(F)F)c3-c1ccnc(=O)[nH]1)n1c2nc2ccccc21
InChIInChI=1S/C22H15F2N5O3/c23-21(24)32-16-6-5-10-17(18(16)12-7-8-25-22(31)28-12)15-9-13(27-20(10)30)19-26-11-3-1-2-4-14(11)29(15)19/h1-8,13,15,21H,9H2,(H,27,30)(H,25,28,31)/t13-,15-/m1/s1
InChIKeyDSFPVHHBEDGNCS-UKRRQHHQSA-N
MW435.39 g/mol
LogP3.17
Rot. Bonds3

About (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

(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 (PubChem CID 172706941) has the molecular formula C22H15F2N5O3 and a molecular weight of 435.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172706941
Molecular FormulaC22H15F2N5O3
Molecular Weight435.39 g/mol
Exact Mass435.11
IUPAC Name(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
SMILESO=C1N[C@@H]2C[C@H](c3c1ccc(OC(F)F)c3-c1ccnc(=O)[nH]1)n1c2nc2ccccc21
InChIInChI=1S/C22H15F2N5O3/c23-21(24)32-16-6-5-10-17(18(16)12-7-8-25-22(31)28-12)15-9-13(27-20(10)30)19-26-11-3-1-2-4-14(11)29(15)19/h1-8,13,15,21H,9H2,(H,27,30)(H,25,28,31)/t13-,15-/m1/s1
InChIKeyDSFPVHHBEDGNCS-UKRRQHHQSA-N
XLogP3.17
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 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-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-(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-(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
(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)-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-[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-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1N[C@@H]2C[C@H](c3c1ccc(OC(F)F)c3-c1ccnc(=O)[nH]1)n1c2nc2ccccc21.
What is the InChIKey of (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?
The InChIKey is DSFPVHHBEDGNCS-UKRRQHHQSA-N. The full InChI is InChI=1S/C22H15F2N5O3/c23-21(24)32-16-6-5-10-17(18(16)12-7-8-25-22(31)28-12)15-9-13(27-20(10)30)19-26-11-3-1-2-4-14(11)29(15)19/h1-8,13,15,21H,9H2,(H,27,30)(H,25,28,31)/t13-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 435.39 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172706941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).