(7S,15S)-10-fluoro-15-methyl-5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one

C19H19FN6O3 — CID 146530179

IUPAC(7S,15S)-10-fluoro-15-methyl-5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
SMILESC[C@H]1CNC(=O)c2cnn3ccc(nc23)N2CCOC[C@@H]2c2cc(F)cnc2O1
InChIInChI=1S/C19H19FN6O3/c1-11-7-21-18(27)14-9-23-26-3-2-16(24-17(14)26)25-4-5-28-10-15(25)13-6-12(20)8-22-19(13)29-11/h2-3,6,8-9,11,15H,4-5,7,10H2,1H3,(H,21,27)/t11-,15+/m0/s1
InChIKeyIMBCOJMCOIFGGA-XHDPSFHLSA-N
MW398.40 g/mol
LogP1.35
Rot. Bonds

About (7S,15S)-10-fluoro-15-methyl-5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one

(7S,15S)-10-fluoro-15-methyl-5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one (PubChem CID 146530179) has the molecular formula C19H19FN6O3 and a molecular weight of 398.40 g/mol. Its IUPAC name is (7S,15S)-10-fluoro-15-methyl-5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one.

Molecular Properties

Compound Name(7S,15S)-10-fluoro-15-methyl-5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
PubChem CID146530179
Molecular FormulaC19H19FN6O3
Molecular Weight398.40 g/mol
Exact Mass398.15
IUPAC Name(7S,15S)-10-fluoro-15-methyl-5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
SMILESC[C@H]1CNC(=O)c2cnn3ccc(nc23)N2CCOC[C@@H]2c2cc(F)cnc2O1
InChIInChI=1S/C19H19FN6O3/c1-11-7-21-18(27)14-9-23-26-3-2-16(24-17(14)26)25-4-5-28-10-15(25)13-6-12(20)8-22-19(13)29-11/h2-3,6,8-9,11,15H,4-5,7,10H2,1H3,(H,21,27)/t11-,15+/m0/s1
InChIKeyIMBCOJMCOIFGGA-XHDPSFHLSA-N
XLogP1.35
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (7S,15S)-10-fluoro-15-methyl-5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S,15S)-10-fluoro-15-methyl-5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one?
The IUPAC name of (7S,15S)-10-fluoro-15-methyl-5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one (CID 146530179) is (7S,15S)-10-fluoro-15-methyl-5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one.
What is the SMILES notation for (7S,15S)-10-fluoro-15-methyl-5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one?
The canonical SMILES for (7S,15S)-10-fluoro-15-methyl-5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one is C[C@H]1CNC(=O)c2cnn3ccc(nc23)N2CCOC[C@@H]2c2cc(F)cnc2O1.
What is the InChIKey of (7S,15S)-10-fluoro-15-methyl-5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one?
The InChIKey is IMBCOJMCOIFGGA-XHDPSFHLSA-N. The full InChI is InChI=1S/C19H19FN6O3/c1-11-7-21-18(27)14-9-23-26-3-2-16(24-17(14)26)25-4-5-28-10-15(25)13-6-12(20)8-22-19(13)29-11/h2-3,6,8-9,11,15H,4-5,7,10H2,1H3,(H,21,27)/t11-,15+/m0/s1.
What are the key properties of (7S,15S)-10-fluoro-15-methyl-5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one?
(7S,15S)-10-fluoro-15-methyl-5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one has a molecular weight of 398.40 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,15S)-10-fluoro-15-methyl-5,14-dioxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one is sourced from PubChem (CID 146530179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).