5,6-difluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one

C16H14F2N6O2 — CID 155153455

IUPAC5,6-difluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCOc1cc(cc(F)c1F)N2
InChIInChI=1S/C16H14F2N6O2/c1-19-13-6-12-22-8-4-10(17)14(18)11(5-8)26-3-2-20-16(25)9-7-21-24(13)15(9)23-12/h4-7,19H,2-3H2,1H3,(H,20,25)(H,22,23)
InChIKeyDXFLGJSXOLRNMO-UHFFFAOYSA-N
MW360.32 g/mol
LogP1.91
Rot. Bonds1

About 5,6-difluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one

5,6-difluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one (PubChem CID 155153455) has the molecular formula C16H14F2N6O2 and a molecular weight of 360.32 g/mol. Its IUPAC name is 5,6-difluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one.

Molecular Properties

Compound Name5,6-difluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one
PubChem CID155153455
Molecular FormulaC16H14F2N6O2
Molecular Weight360.32 g/mol
Exact Mass360.11
IUPAC Name5,6-difluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one
SMILESCNc1cc2nc3c(cnn13)C(=O)NCCOc1cc(cc(F)c1F)N2
InChIInChI=1S/C16H14F2N6O2/c1-19-13-6-12-22-8-4-10(17)14(18)11(5-8)26-3-2-20-16(25)9-7-21-24(13)15(9)23-12/h4-7,19H,2-3H2,1H3,(H,20,25)(H,22,23)
InChIKeyDXFLGJSXOLRNMO-UHFFFAOYSA-N
XLogP1.91
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5,6-difluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one with MolForge

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Related Compounds

5,7-Difluoro-2-propan-2-yl-9-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.14,8.018,22]tricosa-1(21),4(23),5,7,15(22),16,19-heptaen-14-one
CID 155520832
6-[(3-Fluorophenoxy)methyl]-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 132259679
12-Fluoro-7,7-dimethyl-9,21-dioxa-1,2,6,17,24-pentazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26)-hexaen-5-one
CID 168275122
12-Fluoro-9,21-dioxa-1,2,6,17,24-pentazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26)-hexaen-5-one
CID 168291634
1-[4-(Cyanomethyl)-1-(4-fluoro-3-methoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537651
1-[4-(Cyanomethyl)-1-(3-fluoro-5-methoxyphenyl)piperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 71537939
(15E,14E)-34,36-difluoro-17-(methylamino)-4-oxa-2,7-diaza-1(5,3)-pyrazolo[1,5-a]pyrimidina-3(1,3)-benzenacyclooctaphan-8-one
CID 155153453
(13E,14E)-34-fluoro-17-(methylamino)-4-oxa-2,7-diaza-1(5,3)-pyrazolo[1,5-a]pyrimidina-3(1,2)-benzenacyclooctaphan-8-one
CID 155153459
(13E,14E)-35-fluoro-17-(methylamino)-4-oxa-2,7-diaza-1(5,3)-pyrazolo[1,5-a]pyrimidina-3(1,2)-benzenacyclooctaphan-8-one
CID 155153465
(13E,14E)-35-fluoro-17-(methylamino)-4-oxa-2,7-diaza-1(5,3)-pyrazolo[1,5-a]pyrimidina-3(1,3)-benzenacyclooctaphan-8-one
CID 163996610
(13E,14E)-34-fluoro-17-(methylamino)-4-oxa-2,7-diaza-1(5,3)-pyrazolo[1,5-a]pyrimidina-3(1,3)-benzenacyclooctaphan-8-one
CID 164782545
(13E,14E)-36-fluoro-17-(methylamino)-4-oxa-2,7-diaza-1(5,3)-pyrazolo[1,5-a]pyrimidina-3(1,3)-benzenacyclooctaphan-8-one
CID 164782551

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one?
The IUPAC name of 5,6-difluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one (CID 155153455) is 5,6-difluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one.
What is the SMILES notation for 5,6-difluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one?
The canonical SMILES for 5,6-difluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one is CNc1cc2nc3c(cnn13)C(=O)NCCOc1cc(cc(F)c1F)N2.
What is the InChIKey of 5,6-difluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one?
The InChIKey is DXFLGJSXOLRNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N6O2/c1-19-13-6-12-22-8-4-10(17)14(18)11(5-8)26-3-2-20-16(25)9-7-21-24(13)15(9)23-12/h4-7,19H,2-3H2,1H3,(H,20,25)(H,22,23).
What are the key properties of 5,6-difluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one?
5,6-difluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one has a molecular weight of 360.32 g/mol, XLogP of 1.91, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3(21),4,6,13(20),14,17-heptaen-12-one is sourced from PubChem (CID 155153455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).