(14R)-17-fluoro-14-methyl-7-oxa-3,9,15,19,20,23-hexazapentacyclo[14.5.2.14,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaen-2-one

C18H17FN6O2 — CID 167344843

IUPAC(14R)-17-fluoro-14-methyl-7-oxa-3,9,15,19,20,23-hexazapentacyclo[14.5.2.14,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaen-2-one
SMILESC[C@H]1Nc2nc3c(cnn3cc2F)C(=O)NC2CC(C2)Oc2ncccc21
InChIInChI=1S/C18H17FN6O2/c1-9-12-3-2-4-20-18(12)27-11-5-10(6-11)23-17(26)13-7-21-25-8-14(19)15(22-9)24-16(13)25/h2-4,7-11H,5-6H2,1H3,(H,22,24)(H,23,26)/t9-,10?,11?/m1/s1
InChIKeyXIKFZSBPHMCTNT-KPPDAEKUSA-N
MW368.37 g/mol
LogP2.09
Rot. Bonds

About (14R)-17-fluoro-14-methyl-7-oxa-3,9,15,19,20,23-hexazapentacyclo[14.5.2.14,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaen-2-one

(14R)-17-fluoro-14-methyl-7-oxa-3,9,15,19,20,23-hexazapentacyclo[14.5.2.14,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaen-2-one (PubChem CID 167344843) has the molecular formula C18H17FN6O2 and a molecular weight of 368.37 g/mol. Its IUPAC name is (14R)-17-fluoro-14-methyl-7-oxa-3,9,15,19,20,23-hexazapentacyclo[14.5.2.14,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaen-2-one.

Molecular Properties

Compound Name(14R)-17-fluoro-14-methyl-7-oxa-3,9,15,19,20,23-hexazapentacyclo[14.5.2.14,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaen-2-one
PubChem CID167344843
Molecular FormulaC18H17FN6O2
Molecular Weight368.37 g/mol
Exact Mass368.14
IUPAC Name(14R)-17-fluoro-14-methyl-7-oxa-3,9,15,19,20,23-hexazapentacyclo[14.5.2.14,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaen-2-one
SMILESC[C@H]1Nc2nc3c(cnn3cc2F)C(=O)NC2CC(C2)Oc2ncccc21
InChIInChI=1S/C18H17FN6O2/c1-9-12-3-2-4-20-18(12)27-11-5-10(6-11)23-17(26)13-7-21-25-8-14(19)15(22-9)24-16(13)25/h2-4,7-11H,5-6H2,1H3,(H,22,24)(H,23,26)/t9-,10?,11?/m1/s1
InChIKeyXIKFZSBPHMCTNT-KPPDAEKUSA-N
XLogP2.09
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (14R)-17-fluoro-14-methyl-7-oxa-3,9,15,19,20,23-hexazapentacyclo[14.5.2.14,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14R)-17-fluoro-14-methyl-7-oxa-3,9,15,19,20,23-hexazapentacyclo[14.5.2.14,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaen-2-one?
The IUPAC name of (14R)-17-fluoro-14-methyl-7-oxa-3,9,15,19,20,23-hexazapentacyclo[14.5.2.14,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaen-2-one (CID 167344843) is (14R)-17-fluoro-14-methyl-7-oxa-3,9,15,19,20,23-hexazapentacyclo[14.5.2.14,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaen-2-one.
What is the SMILES notation for (14R)-17-fluoro-14-methyl-7-oxa-3,9,15,19,20,23-hexazapentacyclo[14.5.2.14,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaen-2-one?
The canonical SMILES for (14R)-17-fluoro-14-methyl-7-oxa-3,9,15,19,20,23-hexazapentacyclo[14.5.2.14,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaen-2-one is C[C@H]1Nc2nc3c(cnn3cc2F)C(=O)NC2CC(C2)Oc2ncccc21.
What is the InChIKey of (14R)-17-fluoro-14-methyl-7-oxa-3,9,15,19,20,23-hexazapentacyclo[14.5.2.14,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaen-2-one?
The InChIKey is XIKFZSBPHMCTNT-KPPDAEKUSA-N. The full InChI is InChI=1S/C18H17FN6O2/c1-9-12-3-2-4-20-18(12)27-11-5-10(6-11)23-17(26)13-7-21-25-8-14(19)15(22-9)24-16(13)25/h2-4,7-11H,5-6H2,1H3,(H,22,24)(H,23,26)/t9-,10?,11?/m1/s1.
What are the key properties of (14R)-17-fluoro-14-methyl-7-oxa-3,9,15,19,20,23-hexazapentacyclo[14.5.2.14,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaen-2-one?
(14R)-17-fluoro-14-methyl-7-oxa-3,9,15,19,20,23-hexazapentacyclo[14.5.2.14,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaen-2-one has a molecular weight of 368.37 g/mol, XLogP of 2.09, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-17-fluoro-14-methyl-7-oxa-3,9,15,19,20,23-hexazapentacyclo[14.5.2.14,6.08,13.019,22]tetracosa-1(22),8(13),9,11,16(23),17,20-heptaen-2-one is sourced from PubChem (CID 167344843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).