(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene

C23H27FN6O — CID 130354023

IUPAC(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene
SMILESCN1CCN2C[C@H]3CCCN3C[C@H]2COc2ccc(F)c(c2)-c2cnn3ccc1nc23
InChIInChI=1S/C23H27FN6O/c1-27-9-10-29-13-16-3-2-7-28(16)14-17(29)15-31-18-4-5-21(24)19(11-18)20-12-25-30-8-6-22(27)26-23(20)30/h4-6,8,11-12,16-17H,2-3,7,9-10,13-15H2,1H3/t16-,17+/m1/s1
InChIKeyXQQNJLATZKGTNZ-SJORKVTESA-N
MW422.51 g/mol
LogP2.51
Rot. Bonds

About (9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene

(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene (PubChem CID 130354023) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is (9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene.

Molecular Properties

Compound Name(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene
PubChem CID130354023
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene
SMILESCN1CCN2C[C@H]3CCCN3C[C@H]2COc2ccc(F)c(c2)-c2cnn3ccc1nc23
InChIInChI=1S/C23H27FN6O/c1-27-9-10-29-13-16-3-2-7-28(16)14-17(29)15-31-18-4-5-21(24)19(11-18)20-12-25-30-8-6-22(27)26-23(20)30/h4-6,8,11-12,16-17H,2-3,7,9-10,13-15H2,1H3/t16-,17+/m1/s1
InChIKeyXQQNJLATZKGTNZ-SJORKVTESA-N
XLogP2.51
TPSA49.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene?
The IUPAC name of (9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene (CID 130354023) is (9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene.
What is the SMILES notation for (9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene?
The canonical SMILES for (9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene is CN1CCN2C[C@H]3CCCN3C[C@H]2COc2ccc(F)c(c2)-c2cnn3ccc1nc23.
What is the InChIKey of (9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene?
The InChIKey is XQQNJLATZKGTNZ-SJORKVTESA-N. The full InChI is InChI=1S/C23H27FN6O/c1-27-9-10-29-13-16-3-2-7-28(16)14-17(29)15-31-18-4-5-21(24)19(11-18)20-12-25-30-8-6-22(27)26-23(20)30/h4-6,8,11-12,16-17H,2-3,7,9-10,13-15H2,1H3/t16-,17+/m1/s1.
What are the key properties of (9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene?
(9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene has a molecular weight of 422.51 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,15R)-3-fluoro-20-methyl-7-oxa-11,17,20,24,25,28-hexazahexacyclo[19.5.2.12,6.09,17.011,15.024,27]nonacosa-1(27),2,4,6(29),21(28),22,25-heptaene is sourced from PubChem (CID 130354023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).