(9S)-3-fluoro-11-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene

C20H23FN6O — CID 137215013

IUPAC(9S)-3-fluoro-11-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
SMILESCN1CCN2CCNc3ccn4ncc(c4n3)-c3cc(ccc3F)OC[C@@H]2C1
InChIInChI=1S/C20H23FN6O/c1-25-8-9-26-7-5-22-19-4-6-27-20(24-19)17(11-23-27)16-10-15(2-3-18(16)21)28-13-14(26)12-25/h2-4,6,10-11,14H,5,7-9,12-13H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyDDOQCWDRKQWBQX-AWEZNQCLSA-N
MW382.44 g/mol
LogP1.96
Rot. Bonds

About (9S)-3-fluoro-11-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene

(9S)-3-fluoro-11-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene (PubChem CID 137215013) has the molecular formula C20H23FN6O and a molecular weight of 382.44 g/mol. Its IUPAC name is (9S)-3-fluoro-11-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene.

Molecular Properties

Compound Name(9S)-3-fluoro-11-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
PubChem CID137215013
Molecular FormulaC20H23FN6O
Molecular Weight382.44 g/mol
Exact Mass382.19
IUPAC Name(9S)-3-fluoro-11-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene
SMILESCN1CCN2CCNc3ccn4ncc(c4n3)-c3cc(ccc3F)OC[C@@H]2C1
InChIInChI=1S/C20H23FN6O/c1-25-8-9-26-7-5-22-19-4-6-27-20(24-19)17(11-23-27)16-10-15(2-3-18(16)21)28-13-14(26)12-25/h2-4,6,10-11,14H,5,7-9,12-13H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyDDOQCWDRKQWBQX-AWEZNQCLSA-N
XLogP1.96
TPSA57.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S)-3-fluoro-11-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S)-3-fluoro-11-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene?
The IUPAC name of (9S)-3-fluoro-11-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene (CID 137215013) is (9S)-3-fluoro-11-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene.
What is the SMILES notation for (9S)-3-fluoro-11-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene?
The canonical SMILES for (9S)-3-fluoro-11-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene is CN1CCN2CCNc3ccn4ncc(c4n3)-c3cc(ccc3F)OC[C@@H]2C1.
What is the InChIKey of (9S)-3-fluoro-11-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene?
The InChIKey is DDOQCWDRKQWBQX-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23FN6O/c1-25-8-9-26-7-5-22-19-4-6-27-20(24-19)17(11-23-27)16-10-15(2-3-18(16)21)28-13-14(26)12-25/h2-4,6,10-11,14H,5,7-9,12-13H2,1H3,(H,22,24)/t14-/m0/s1.
What are the key properties of (9S)-3-fluoro-11-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene?
(9S)-3-fluoro-11-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene has a molecular weight of 382.44 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3-fluoro-11-methyl-7-oxa-11,14,17,21,22,25-hexazapentacyclo[16.5.2.12,6.09,14.021,24]hexacosa-1(24),2,4,6(26),18(25),19,22-heptaene is sourced from PubChem (CID 137215013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).