(1R)-5-[(2S,4S)-2-amino-10-azatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-8-yl]-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

C28H23F2N5O2 — CID 175631871

IUPAC(1R)-5-[(2S,4S)-2-amino-10-azatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-8-yl]-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
SMILESCN1C(=O)c2cccc(OC(F)F)c2[C@H]2CC1c1nc3ccc(-c4cnc5c(c4)C[C@H]4C[C@@]54N)cc3n12
InChIInChI=1S/C28H23F2N5O2/c1-34-21-10-20(23-17(26(34)36)3-2-4-22(23)37-27(29)30)35-19-9-13(5-6-18(19)33-25(21)35)15-7-14-8-16-11-28(16,31)24(14)32-12-15/h2-7,9,12,16,20-21,27H,8,10-11,31H2,1H3/t16-,20+,21?,28-/m0/s1
InChIKeyXQVTUOXXNLTNQT-IYAFOQBMSA-N
MW499.52 g/mol
LogP4.55
Rot. Bonds3

About (1R)-5-[(2S,4S)-2-amino-10-azatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-8-yl]-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

(1R)-5-[(2S,4S)-2-amino-10-azatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-8-yl]-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 (PubChem CID 175631871) has the molecular formula C28H23F2N5O2 and a molecular weight of 499.52 g/mol. Its IUPAC name is (1R)-5-[(2S,4S)-2-amino-10-azatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-8-yl]-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.

Molecular Properties

Compound Name(1R)-5-[(2S,4S)-2-amino-10-azatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-8-yl]-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
PubChem CID175631871
Molecular FormulaC28H23F2N5O2
Molecular Weight499.52 g/mol
Exact Mass499.18
IUPAC Name(1R)-5-[(2S,4S)-2-amino-10-azatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-8-yl]-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
SMILESCN1C(=O)c2cccc(OC(F)F)c2[C@H]2CC1c1nc3ccc(-c4cnc5c(c4)C[C@H]4C[C@@]54N)cc3n12
InChIInChI=1S/C28H23F2N5O2/c1-34-21-10-20(23-17(26(34)36)3-2-4-22(23)37-27(29)30)35-19-9-13(5-6-18(19)33-25(21)35)15-7-14-8-16-11-28(16,31)24(14)32-12-15/h2-7,9,12,16,20-21,27H,8,10-11,31H2,1H3/t16-,20+,21?,28-/m0/s1
InChIKeyXQVTUOXXNLTNQT-IYAFOQBMSA-N
XLogP4.55
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R)-5-[(2S,4S)-2-amino-10-azatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-8-yl]-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 with MolForge

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Related Compounds

(1R)-5-[8-(tert-butylsulfanylamino)-8-methyl-5,7-dihydropyrano[4,3-b]pyridin-3-yl]-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
CID 171839588
(1R,11R)-18-(difluoromethoxy)-5-[2-[1-(hydroxyamino)cyclobutyl]pyrimidin-5-yl]-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 178130185
(1R)-18-(difluoromethoxy)-5,12-dimethyl-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 171806201
(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
(1R,11R)-18-(difluoromethoxy)-5-[4-(dimethylphosphorylmethyl)-3-fluorophenyl]-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 171643539
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,11R)-18-(difluoromethoxy)-5-iodo-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 171806008
3-[(1R,11R)-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-5-yl]-5,6-dihydropyrrolo[3,4-b]pyridin-7-one
CID 171839632
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)-5-[6-[(1S,2S)-1-amino-2-methylcyclobutyl]-5-fluoro-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 178039518
(1S,11S)-5-chloro-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 140815188
(1R,11R)-18-(difluoromethoxy)-5-[4-(dimethoxyphosphorylmethyl)phenyl]-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 171643324

Frequently Asked Questions

What is the IUPAC name of (1R)-5-[(2S,4S)-2-amino-10-azatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-8-yl]-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?
The IUPAC name of (1R)-5-[(2S,4S)-2-amino-10-azatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-8-yl]-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 (CID 175631871) is (1R)-5-[(2S,4S)-2-amino-10-azatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-8-yl]-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.
What is the SMILES notation for (1R)-5-[(2S,4S)-2-amino-10-azatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-8-yl]-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?
The canonical SMILES for (1R)-5-[(2S,4S)-2-amino-10-azatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-8-yl]-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 is CN1C(=O)c2cccc(OC(F)F)c2[C@H]2CC1c1nc3ccc(-c4cnc5c(c4)C[C@H]4C[C@@]54N)cc3n12.
What is the InChIKey of (1R)-5-[(2S,4S)-2-amino-10-azatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-8-yl]-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?
The InChIKey is XQVTUOXXNLTNQT-IYAFOQBMSA-N. The full InChI is InChI=1S/C28H23F2N5O2/c1-34-21-10-20(23-17(26(34)36)3-2-4-22(23)37-27(29)30)35-19-9-13(5-6-18(19)33-25(21)35)15-7-14-8-16-11-28(16,31)24(14)32-12-15/h2-7,9,12,16,20-21,27H,8,10-11,31H2,1H3/t16-,20+,21?,28-/m0/s1.
What are the key properties of (1R)-5-[(2S,4S)-2-amino-10-azatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-8-yl]-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?
(1R)-5-[(2S,4S)-2-amino-10-azatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-8-yl]-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 has a molecular weight of 499.52 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-5-[(2S,4S)-2-amino-10-azatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-8-yl]-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 is sourced from PubChem (CID 175631871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).