(9S,12S)-3-fluoro-17-methyl-12-propan-2-yl-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

C23H29FN6O — CID 130354061

IUPAC(9S,12S)-3-fluoro-17-methyl-12-propan-2-yl-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
SMILESCC(C)[C@H]1CN2CCN(C)c3ccn4ncc(c4n3)-c3cc(ccc3F)OC[C@@H]2CN1
InChIInChI=1S/C23H29FN6O/c1-15(2)21-13-29-9-8-28(3)22-6-7-30-23(27-22)19(12-26-30)18-10-17(4-5-20(18)24)31-14-16(29)11-25-21/h4-7,10,12,15-16,21,25H,8-9,11,13-14H2,1-3H3/t16-,21+/m0/s1
InChIKeyWTLPKHJHXBQNOF-HRAATJIYSA-N
MW424.52 g/mol
LogP2.66
Rot. Bonds1

About (9S,12S)-3-fluoro-17-methyl-12-propan-2-yl-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,12S)-3-fluoro-17-methyl-12-propan-2-yl-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 130354061) has the molecular formula C23H29FN6O and a molecular weight of 424.52 g/mol. Its IUPAC name is (9S,12S)-3-fluoro-17-methyl-12-propan-2-yl-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,12S)-3-fluoro-17-methyl-12-propan-2-yl-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 CID130354061
Molecular FormulaC23H29FN6O
Molecular Weight424.52 g/mol
Exact Mass424.24
IUPAC Name(9S,12S)-3-fluoro-17-methyl-12-propan-2-yl-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
SMILESCC(C)[C@H]1CN2CCN(C)c3ccn4ncc(c4n3)-c3cc(ccc3F)OC[C@@H]2CN1
InChIInChI=1S/C23H29FN6O/c1-15(2)21-13-29-9-8-28(3)22-6-7-30-23(27-22)19(12-26-30)18-10-17(4-5-20(18)24)31-14-16(29)11-25-21/h4-7,10,12,15-16,21,25H,8-9,11,13-14H2,1-3H3/t16-,21+/m0/s1
InChIKeyWTLPKHJHXBQNOF-HRAATJIYSA-N
XLogP2.66
TPSA57.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (9S,12S)-3-fluoro-17-methyl-12-propan-2-yl-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,12S)-3-fluoro-17-methyl-12-propan-2-yl-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,12S)-3-fluoro-17-methyl-12-propan-2-yl-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 130354061) is (9S,12S)-3-fluoro-17-methyl-12-propan-2-yl-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,12S)-3-fluoro-17-methyl-12-propan-2-yl-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,12S)-3-fluoro-17-methyl-12-propan-2-yl-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 CC(C)[C@H]1CN2CCN(C)c3ccn4ncc(c4n3)-c3cc(ccc3F)OC[C@@H]2CN1.
What is the InChIKey of (9S,12S)-3-fluoro-17-methyl-12-propan-2-yl-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 WTLPKHJHXBQNOF-HRAATJIYSA-N. The full InChI is InChI=1S/C23H29FN6O/c1-15(2)21-13-29-9-8-28(3)22-6-7-30-23(27-22)19(12-26-30)18-10-17(4-5-20(18)24)31-14-16(29)11-25-21/h4-7,10,12,15-16,21,25H,8-9,11,13-14H2,1-3H3/t16-,21+/m0/s1.
What are the key properties of (9S,12S)-3-fluoro-17-methyl-12-propan-2-yl-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,12S)-3-fluoro-17-methyl-12-propan-2-yl-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 424.52 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12S)-3-fluoro-17-methyl-12-propan-2-yl-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 130354061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).