(1R)-18-(difluoromethoxy)-5-[(3S)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-12-methyl-2,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

C26H21F2N5O4 — CID 175633624

IUPAC(1R)-18-(difluoromethoxy)-5-[(3S)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-12-methyl-2,4,9,12-tetrazapentacyclo[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)OC[C@@]5(C)O)nc3n12
InChIInChI=1S/C26H21F2N5O4/c1-26(35)11-36-19-8-12(10-29-21(19)26)14-6-7-15-22(30-14)33-16-9-17(23(33)31-15)32(2)24(34)13-4-3-5-18(20(13)16)37-25(27)28/h3-8,10,16-17,25,35H,9,11H2,1-2H3/t16-,17?,26-/m1/s1
InChIKeyRQMSYXLJOWSZJL-DHWSALSASA-N
MW505.48 g/mol
LogP3.81
Rot. Bonds3

About (1R)-18-(difluoromethoxy)-5-[(3S)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-12-methyl-2,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one

(1R)-18-(difluoromethoxy)-5-[(3S)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-12-methyl-2,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 175633624) has the molecular formula C26H21F2N5O4 and a molecular weight of 505.48 g/mol. Its IUPAC name is (1R)-18-(difluoromethoxy)-5-[(3S)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-12-methyl-2,4,9,12-tetrazapentacyclo[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)-18-(difluoromethoxy)-5-[(3S)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-12-methyl-2,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
PubChem CID175633624
Molecular FormulaC26H21F2N5O4
Molecular Weight505.48 g/mol
Exact Mass505.16
IUPAC Name(1R)-18-(difluoromethoxy)-5-[(3S)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-12-methyl-2,4,9,12-tetrazapentacyclo[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)OC[C@@]5(C)O)nc3n12
InChIInChI=1S/C26H21F2N5O4/c1-26(35)11-36-19-8-12(10-29-21(19)26)14-6-7-15-22(30-14)33-16-9-17(23(33)31-15)32(2)24(34)13-4-3-5-18(20(13)16)37-25(27)28/h3-8,10,16-17,25,35H,9,11H2,1-2H3/t16-,17?,26-/m1/s1
InChIKeyRQMSYXLJOWSZJL-DHWSALSASA-N
XLogP3.81
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.48
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R)-18-(difluoromethoxy)-5-[(3S)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-12-methyl-2,4,9,12-tetrazapentacyclo[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,11R)-18-(difluoromethoxy)-5-[(3R)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-12-(trideuteriomethyl)-2,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 171839561
(1R,11R)-5-[(3R)-3-amino-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-18-(difluoromethoxy)-6-fluoro-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 171839601
(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)-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
(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,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
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
18-(difluoromethoxy)-5-[2-(1-hydroxycyclobutyl)pyrimidin-5-yl]-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 176711610
18-(difluoromethoxy)-5-(4-hydroxybut-1-ynyl)-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 171805634
(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-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
(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

Frequently Asked Questions

What is the IUPAC name of (1R)-18-(difluoromethoxy)-5-[(3S)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-12-methyl-2,4,9,12-tetrazapentacyclo[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)-18-(difluoromethoxy)-5-[(3S)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-12-methyl-2,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one (CID 175633624) is (1R)-18-(difluoromethoxy)-5-[(3S)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-12-methyl-2,4,9,12-tetrazapentacyclo[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)-18-(difluoromethoxy)-5-[(3S)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-12-methyl-2,4,9,12-tetrazapentacyclo[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)-18-(difluoromethoxy)-5-[(3S)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-12-methyl-2,4,9,12-tetrazapentacyclo[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)OC[C@@]5(C)O)nc3n12.
What is the InChIKey of (1R)-18-(difluoromethoxy)-5-[(3S)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-12-methyl-2,4,9,12-tetrazapentacyclo[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 RQMSYXLJOWSZJL-DHWSALSASA-N. The full InChI is InChI=1S/C26H21F2N5O4/c1-26(35)11-36-19-8-12(10-29-21(19)26)14-6-7-15-22(30-14)33-16-9-17(23(33)31-15)32(2)24(34)13-4-3-5-18(20(13)16)37-25(27)28/h3-8,10,16-17,25,35H,9,11H2,1-2H3/t16-,17?,26-/m1/s1.
What are the key properties of (1R)-18-(difluoromethoxy)-5-[(3S)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-12-methyl-2,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one?
(1R)-18-(difluoromethoxy)-5-[(3S)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-12-methyl-2,4,9,12-tetrazapentacyclo[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 505.48 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-18-(difluoromethoxy)-5-[(3S)-3-hydroxy-3-methyl-2H-furo[3,2-b]pyridin-6-yl]-12-methyl-2,4,9,12-tetrazapentacyclo[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 175633624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).