(3R)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one

C19H18FN5O2 — CID 155324109

IUPAC(3R)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one
SMILESC[C@H]1Nc2ccn3ncc(c3n2)C(=O)NCC2(C)Cc3cc(F)cc1c3O2
InChIInChI=1S/C19H18FN5O2/c1-10-13-6-12(20)5-11-7-19(2,27-16(11)13)9-21-18(26)14-8-22-25-4-3-15(23-10)24-17(14)25/h3-6,8,10H,7,9H2,1-2H3,(H,21,26)(H,23,24)/t10-,19?/m1/s1
InChIKeyAKARKHHDGYZKIF-VTZGEWFSSA-N
MW367.38 g/mol
LogP2.48
Rot. Bonds

About (3R)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one

(3R)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one (PubChem CID 155324109) has the molecular formula C19H18FN5O2 and a molecular weight of 367.38 g/mol. Its IUPAC name is (3R)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one.

Molecular Properties

Compound Name(3R)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one
PubChem CID155324109
Molecular FormulaC19H18FN5O2
Molecular Weight367.38 g/mol
Exact Mass367.14
IUPAC Name(3R)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one
SMILESC[C@H]1Nc2ccn3ncc(c3n2)C(=O)NCC2(C)Cc3cc(F)cc1c3O2
InChIInChI=1S/C19H18FN5O2/c1-10-13-6-12(20)5-11-7-19(2,27-16(11)13)9-21-18(26)14-8-22-25-4-3-15(23-10)24-17(14)25/h3-6,8,10H,7,9H2,1-2H3,(H,21,26)(H,23,24)/t10-,19?/m1/s1
InChIKeyAKARKHHDGYZKIF-VTZGEWFSSA-N
XLogP2.48
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
The IUPAC name of (3R)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one (CID 155324109) is (3R)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one.
What is the SMILES notation for (3R)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
The canonical SMILES for (3R)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one is C[C@H]1Nc2ccn3ncc(c3n2)C(=O)NCC2(C)Cc3cc(F)cc1c3O2.
What is the InChIKey of (3R)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
The InChIKey is AKARKHHDGYZKIF-VTZGEWFSSA-N. The full InChI is InChI=1S/C19H18FN5O2/c1-10-13-6-12(20)5-11-7-19(2,27-16(11)13)9-21-18(26)14-8-22-25-4-3-15(23-10)24-17(14)25/h3-6,8,10H,7,9H2,1-2H3,(H,21,26)(H,23,24)/t10-,19?/m1/s1.
What are the key properties of (3R)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one?
(3R)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one has a molecular weight of 367.38 g/mol, XLogP of 2.48, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-fluoro-3,11-dimethyl-10-oxa-2,13,17,18,21-pentazapentacyclo[13.5.2.18,11.04,9.018,22]tricosa-1(21),4,6,8,15(22),16,19-heptaen-14-one is sourced from PubChem (CID 155324109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).