(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

C18H15F2N5O2 — CID 142279121

IUPAC(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
SMILESC=C1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)cc(F)c2O1
InChIInChI=1S/C18H15F2N5O2/c1-9-7-21-18(26)13-8-22-25-4-3-15(24-17(13)25)23-10(2)12-5-11(19)6-14(20)16(12)27-9/h3-6,8,10H,1,7H2,2H3,(H,21,26)(H,23,24)/t10-/m1/s1
InChIKeyXUIZADXWEQYPJJ-SNVBAGLBSA-N
MW371.35 g/mol
LogP2.82
Rot. Bonds

About (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

(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 (PubChem CID 142279121) has the molecular formula C18H15F2N5O2 and a molecular weight of 371.35 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142279121
Molecular FormulaC18H15F2N5O2
Molecular Weight371.35 g/mol
Exact Mass371.12
IUPAC Name(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
SMILESC=C1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)cc(F)c2O1
InChIInChI=1S/C18H15F2N5O2/c1-9-7-21-18(26)13-8-22-25-4-3-15(24-17(13)25)23-10(2)12-5-11(19)6-14(20)16(12)27-9/h3-6,8,10H,1,7H2,2H3,(H,21,26)(H,23,24)/t10-/m1/s1
InChIKeyXUIZADXWEQYPJJ-SNVBAGLBSA-N
XLogP2.82
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)cc(F)c2O1.
What is the InChIKey of (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?
The InChIKey is XUIZADXWEQYPJJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C18H15F2N5O2/c1-9-7-21-18(26)13-8-22-25-4-3-15(24-17(13)25)23-10(2)12-5-11(19)6-14(20)16(12)27-9/h3-6,8,10H,1,7H2,2H3,(H,21,26)(H,23,24)/t10-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 371.35 g/mol, XLogP of 2.82, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142279121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).