(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

C26H22F2N6O3S — CID 172820919

IUPAC(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
SMILESO=C1N[C@@H]2C[C@H](c3c1ccc(OC(F)F)c3-c1ccnc(N3CCS(=O)CC3)n1)n1c2nc2ccccc21
InChIInChI=1S/C26H22F2N6O3S/c27-25(28)37-20-6-5-14-21(22(20)16-7-8-29-26(32-16)33-9-11-38(36)12-10-33)19-13-17(31-24(14)35)23-30-15-3-1-2-4-18(15)34(19)23/h1-8,17,19,25H,9-13H2,(H,31,35)/t17-,19-/m1/s1
InChIKeyUFCGLMRWITVNOJ-IEBWSBKVSA-N
MW536.56 g/mol
LogP3.44
Rot. Bonds4

About (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

(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 (PubChem CID 172820919) has the molecular formula C26H22F2N6O3S and a molecular weight of 536.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172820919
Molecular FormulaC26H22F2N6O3S
Molecular Weight536.56 g/mol
Exact Mass536.14
IUPAC Name(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
SMILESO=C1N[C@@H]2C[C@H](c3c1ccc(OC(F)F)c3-c1ccnc(N3CCS(=O)CC3)n1)n1c2nc2ccccc21
InChIInChI=1S/C26H22F2N6O3S/c27-25(28)37-20-6-5-14-21(22(20)16-7-8-29-26(32-16)33-9-11-38(36)12-10-33)19-13-17(31-24(14)35)23-30-15-3-1-2-4-18(15)34(19)23/h1-8,17,19,25H,9-13H2,(H,31,35)/t17-,19-/m1/s1
InChIKeyUFCGLMRWITVNOJ-IEBWSBKVSA-N
XLogP3.44
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
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)-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
(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
tert-butyl N-[2-[5-[(1R,11R)-16-(difluoromethoxy)-13-oxo-17-(trideuteriomethyl)-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3,5,7,9,14,16,18-heptaen-18-yl]pyrimidin-2-yl]propanoyl]carbamate
CID 172776667

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1N[C@@H]2C[C@H](c3c1ccc(OC(F)F)c3-c1ccnc(N3CCS(=O)CC3)n1)n1c2nc2ccccc21.
What is the InChIKey of (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?
The InChIKey is UFCGLMRWITVNOJ-IEBWSBKVSA-N. The full InChI is InChI=1S/C26H22F2N6O3S/c27-25(28)37-20-6-5-14-21(22(20)16-7-8-29-26(32-16)33-9-11-38(36)12-10-33)19-13-17(31-24(14)35)23-30-15-3-1-2-4-18(15)34(19)23/h1-8,17,19,25H,9-13H2,(H,31,35)/t17-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 536.56 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172820919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).