(1S,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

C28H24F2N6O3 — CID 176869654

IUPAC(1S,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3ccc(-c4cnc(N5CC6(COC6)C5)nc4)cc3c12
InChIInChI=1S/C28H24F2N6O3/c1-34-20-8-18(22-17(25(34)37)3-2-4-21(22)39-26(29)30)23-19-7-15(5-6-36(19)33-24(20)23)16-9-31-27(32-10-16)35-11-28(12-35)13-38-14-28/h2-7,9-10,18,20,26H,8,11-14H2,1H3/t18-,20-/m1/s1
InChIKeyACQHHTDWHPMFMK-UYAOXDASSA-N
MW530.54 g/mol
LogP3.89
Rot. Bonds4

About (1S,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

(1S,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 176869654) has the molecular formula C28H24F2N6O3 and a molecular weight of 530.54 g/mol. Its IUPAC name is (1S,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

Compound Name(1S,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
PubChem CID176869654
Molecular FormulaC28H24F2N6O3
Molecular Weight530.54 g/mol
Exact Mass530.19
IUPAC Name(1S,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3ccc(-c4cnc(N5CC6(COC6)C5)nc4)cc3c12
InChIInChI=1S/C28H24F2N6O3/c1-34-20-8-18(22-17(25(34)37)3-2-4-21(22)39-26(29)30)23-19-7-15(5-6-36(19)33-24(20)23)16-9-31-27(32-10-16)35-11-28(12-35)13-38-14-28/h2-7,9-10,18,20,26H,8,11-14H2,1H3/t18-,20-/m1/s1
InChIKeyACQHHTDWHPMFMK-UYAOXDASSA-N
XLogP3.89
TPSA85.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.54
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1S,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one with MolForge

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Related Compounds

(1S,11R)-18-(difluoromethoxy)-5-[2-[(1S)-1-hydroxy-1-(oxetan-3-yl)ethyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176650962
(1S,11R)-5-[2-[(1R)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176651024
(1S,11R)-18-(difluoromethoxy)-5-[2-[(1S,3S)-1,3-dihydroxycyclopentyl]pyrimidin-5-yl]-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176651268
5-[2-[1-amino-3-hydroxy-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176711683
5-[6-(1-aminocyclobutyl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176711361
5-[6-(azetidin-2-yl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176711627
(1S,11R)-5-[(3S)-3-amino-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176650859
(1S,11R)-18-(difluoromethoxy)-5-(5-dimethylphosphoryl-2-pyridinyl)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176650840
5-[2-(4-amino-4-methylpiperidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176711749
(1S,11R)-5-chloro-18-(difluoromethoxy)-6-fluoro-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176651004
18-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176711698
(1S,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-6-fluoro-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176650928

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The IUPAC name of (1S,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (CID 176869654) is (1S,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.
What is the SMILES notation for (1S,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The canonical SMILES for (1S,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is CN1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3ccc(-c4cnc(N5CC6(COC6)C5)nc4)cc3c12.
What is the InChIKey of (1S,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The InChIKey is ACQHHTDWHPMFMK-UYAOXDASSA-N. The full InChI is InChI=1S/C28H24F2N6O3/c1-34-20-8-18(22-17(25(34)37)3-2-4-21(22)39-26(29)30)23-19-7-15(5-6-36(19)33-24(20)23)16-9-31-27(32-10-16)35-11-28(12-35)13-38-14-28/h2-7,9-10,18,20,26H,8,11-14H2,1H3/t18-,20-/m1/s1.
What are the key properties of (1S,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
(1S,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 530.54 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 176869654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).