(3R,11R)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-4(9),5,7,15(22),16,19-hexaen-14-one

C19H19F2N5O2 — CID 167024237

IUPAC(3R,11R)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-4(9),5,7,15(22),16,19-hexaen-14-one
SMILESC[C@H]1NC2C=Cn3ncc(c3N2)C(=O)NC[C@@]2(C)Cc3cc(F)c(F)c1c3O2
InChIInChI=1S/C19H19F2N5O2/c1-9-14-15(21)12(20)5-10-6-19(2,28-16(10)14)8-22-18(27)11-7-23-26-4-3-13(24-9)25-17(11)26/h3-5,7,9,13,24-25H,6,8H2,1-2H3,(H,22,27)/t9-,13?,19-/m1/s1
InChIKeyJVLIPVUFOQAZGA-ZLLQOAFGSA-N
MW387.39 g/mol
LogP2.17
Rot. Bonds

About (3R,11R)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-4(9),5,7,15(22),16,19-hexaen-14-one

(3R,11R)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-4(9),5,7,15(22),16,19-hexaen-14-one (PubChem CID 167024237) has the molecular formula C19H19F2N5O2 and a molecular weight of 387.39 g/mol. Its IUPAC name is (3R,11R)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-4(9),5,7,15(22),16,19-hexaen-14-one.

Molecular Properties

Compound Name(3R,11R)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-4(9),5,7,15(22),16,19-hexaen-14-one
PubChem CID167024237
Molecular FormulaC19H19F2N5O2
Molecular Weight387.39 g/mol
Exact Mass387.15
IUPAC Name(3R,11R)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-4(9),5,7,15(22),16,19-hexaen-14-one
SMILESC[C@H]1NC2C=Cn3ncc(c3N2)C(=O)NC[C@@]2(C)Cc3cc(F)c(F)c1c3O2
InChIInChI=1S/C19H19F2N5O2/c1-9-14-15(21)12(20)5-10-6-19(2,28-16(10)14)8-22-18(27)11-7-23-26-4-3-13(24-9)25-17(11)26/h3-5,7,9,13,24-25H,6,8H2,1-2H3,(H,22,27)/t9-,13?,19-/m1/s1
InChIKeyJVLIPVUFOQAZGA-ZLLQOAFGSA-N
XLogP2.17
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,11R)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-4(9),5,7,15(22),16,19-hexaen-14-one with MolForge

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Related Compounds

(1S,13R)-11-ethenyl-16-fluoro-1,8,13-trimethyl-20-oxa-3,7,8,10,12-pentazatetracyclo[16.2.1.05,9.014,19]henicosa-5(9),6,11,14,16,18-hexaen-4-one
CID 167024440
(3R,11R)-3-ethynyl-6-fluoro-11-methyl-10-oxa-2,14,18,19,22-pentazapentacyclo[14.5.2.18,11.04,9.019,23]tetracosa-1(22),4,6,8,16(23),17,20-heptaen-15-one
CID 155324299
(4S)-5,5-dimethyl-4-(2,3,5,6-tetrafluorophenyl)-1,3-oxazinan-2-one
CID 171188505
(2R,14R)-19-fluoro-2-methyl-16,22-dioxa-3,5,7,8,12-pentazapentacyclo[12.6.2.24,7.06,10.017,21]tetracosa-1(21),4,6(10),8,17,19,23-heptaen-11-one
CID 155324098
(3R,11S)-5-chloro-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 137299659
(3R)-6,8-difluoro-3-methyl-11-methylidene-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 142279121
(3R,11R)-6-fluoro-3-methyl-11-propanoyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 152993989
6-(2,2-dimethylpyrrolidin-1-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 175853784
(3R,11S)-11-[(dimethylamino)methyl]-6-fluoro-3-methyl-10-oxa-2,13,17,18,21-pentazatetracyclo[13.5.2.04,9.018,22]docosa-1(21),4(9),5,7,15(22),16,19-heptaen-14-one
CID 137157933
3-[2-(3-fluorophenyl)ethynyl]-8,8-dimethyl-7,9-dihydro-6H-pyrido[3,2-c]azepin-5-one
CID 67509946
4-chloro-21-fluoro-17-(methylamino)-8-oxa-2,11,15,16,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(19),3,5,7(21),13(20),14,17-heptaen-12-one
CID 164782541
4-chloro-6-fluoro-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 167087226

Frequently Asked Questions

What is the IUPAC name of (3R,11R)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-4(9),5,7,15(22),16,19-hexaen-14-one?
The IUPAC name of (3R,11R)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-4(9),5,7,15(22),16,19-hexaen-14-one (CID 167024237) is (3R,11R)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-4(9),5,7,15(22),16,19-hexaen-14-one.
What is the SMILES notation for (3R,11R)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-4(9),5,7,15(22),16,19-hexaen-14-one?
The canonical SMILES for (3R,11R)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-4(9),5,7,15(22),16,19-hexaen-14-one is C[C@H]1NC2C=Cn3ncc(c3N2)C(=O)NC[C@@]2(C)Cc3cc(F)c(F)c1c3O2.
What is the InChIKey of (3R,11R)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-4(9),5,7,15(22),16,19-hexaen-14-one?
The InChIKey is JVLIPVUFOQAZGA-ZLLQOAFGSA-N. The full InChI is InChI=1S/C19H19F2N5O2/c1-9-14-15(21)12(20)5-10-6-19(2,28-16(10)14)8-22-18(27)11-7-23-26-4-3-13(24-9)25-17(11)26/h3-5,7,9,13,24-25H,6,8H2,1-2H3,(H,22,27)/t9-,13?,19-/m1/s1.
What are the key properties of (3R,11R)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-4(9),5,7,15(22),16,19-hexaen-14-one?
(3R,11R)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-4(9),5,7,15(22),16,19-hexaen-14-one has a molecular weight of 387.39 g/mol, XLogP of 2.17, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,11R)-5,6-difluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-4(9),5,7,15(22),16,19-hexaen-14-one is sourced from PubChem (CID 167024237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).