(12R)-15-fluoro-7-propan-2-yl-1,3,5,7,11,18,24-heptazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2(30),3,5,10,13,15-hexaene-8,23-dione

C26H34FN7O2 — CID 91102061

IUPAC(12R)-15-fluoro-7-propan-2-yl-1,3,5,7,11,18,24-heptazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2(30),3,5,10,13,15-hexaene-8,23-dione
SMILESCC(C)N1C(=O)C2/C=N/[C@H]3C=CC(F)=C(CNCCCCC(=O)N4CCN(CC4)c4ncnc1c42)C3
InChIInChI=1S/C26H34FN7O2/c1-17(2)34-25-23-20(26(34)36)15-29-19-6-7-21(27)18(13-19)14-28-8-4-3-5-22(35)32-9-11-33(12-10-32)24(23)30-16-31-25/h6-7,15-17,19-20,28H,3-5,8-14H2,1-2H3/b29-15+/t19-,20?/m0/s1
InChIKeyBXYCBPWUVFTJCE-XQMMZVKASA-N
MW495.60 g/mol
LogP2.36
Rot. Bonds1

About (12R)-15-fluoro-7-propan-2-yl-1,3,5,7,11,18,24-heptazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2(30),3,5,10,13,15-hexaene-8,23-dione

(12R)-15-fluoro-7-propan-2-yl-1,3,5,7,11,18,24-heptazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2(30),3,5,10,13,15-hexaene-8,23-dione (PubChem CID 91102061) has the molecular formula C26H34FN7O2 and a molecular weight of 495.60 g/mol. Its IUPAC name is (12R)-15-fluoro-7-propan-2-yl-1,3,5,7,11,18,24-heptazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2(30),3,5,10,13,15-hexaene-8,23-dione.

Molecular Properties

Compound Name(12R)-15-fluoro-7-propan-2-yl-1,3,5,7,11,18,24-heptazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2(30),3,5,10,13,15-hexaene-8,23-dione
PubChem CID91102061
Molecular FormulaC26H34FN7O2
Molecular Weight495.60 g/mol
Exact Mass495.28
IUPAC Name(12R)-15-fluoro-7-propan-2-yl-1,3,5,7,11,18,24-heptazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2(30),3,5,10,13,15-hexaene-8,23-dione
SMILESCC(C)N1C(=O)C2/C=N/[C@H]3C=CC(F)=C(CNCCCCC(=O)N4CCN(CC4)c4ncnc1c42)C3
InChIInChI=1S/C26H34FN7O2/c1-17(2)34-25-23-20(26(34)36)15-29-19-6-7-21(27)18(13-19)14-28-8-4-3-5-22(35)32-9-11-33(12-10-32)24(23)30-16-31-25/h6-7,15-17,19-20,28H,3-5,8-14H2,1-2H3/b29-15+/t19-,20?/m0/s1
InChIKeyBXYCBPWUVFTJCE-XQMMZVKASA-N
XLogP2.36
TPSA94.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (12R)-15-fluoro-7-propan-2-yl-1,3,5,7,11,18,24-heptazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2(30),3,5,10,13,15-hexaene-8,23-dione with MolForge

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Related Compounds

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CID 68211445
(2Z,4E)-5-[2-(tert-butylamino)ethylamino]-N'-(2,2-difluoroethoxy)-6-[1-(5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-2-(methylamino)hepta-2,4-dienimidamide
CID 156543948
4-[methyl-[(3R,4R)-4-methyl-1-propanoylpiperidin-3-yl]amino]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 67965151
18-Methyl-1,3,5,7,11,18,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,13,15-hexaene-8,22-dione
CID 90948936
(4R)-7-chloro-19-methyl-9-oxa-3,16,19,21,23,25-hexazatetracyclo[18.6.1.14,8.024,27]octacosa-2,5,7,20,22,24(27)-hexaene-15,26-dione
CID 91111346
(12R)-15-chloro-17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,13,15-hexaene-8,23-dione
CID 91319983
2-[4-[(3S)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 146251464
5,5-dimethyl-2-[[(3Z)-5-(4-methylpiperazin-1-yl)hexa-1,3,5-trien-2-yl]amino]-7-pentan-3-ylpyrrolo[2,3-d]pyrimidin-6-one
CID 144264940
Tofacitinib Impurity 296
CID 178245616

Frequently Asked Questions

What is the IUPAC name of (12R)-15-fluoro-7-propan-2-yl-1,3,5,7,11,18,24-heptazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2(30),3,5,10,13,15-hexaene-8,23-dione?
The IUPAC name of (12R)-15-fluoro-7-propan-2-yl-1,3,5,7,11,18,24-heptazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2(30),3,5,10,13,15-hexaene-8,23-dione (CID 91102061) is (12R)-15-fluoro-7-propan-2-yl-1,3,5,7,11,18,24-heptazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2(30),3,5,10,13,15-hexaene-8,23-dione.
What is the SMILES notation for (12R)-15-fluoro-7-propan-2-yl-1,3,5,7,11,18,24-heptazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2(30),3,5,10,13,15-hexaene-8,23-dione?
The canonical SMILES for (12R)-15-fluoro-7-propan-2-yl-1,3,5,7,11,18,24-heptazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2(30),3,5,10,13,15-hexaene-8,23-dione is CC(C)N1C(=O)C2/C=N/[C@H]3C=CC(F)=C(CNCCCCC(=O)N4CCN(CC4)c4ncnc1c42)C3.
What is the InChIKey of (12R)-15-fluoro-7-propan-2-yl-1,3,5,7,11,18,24-heptazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2(30),3,5,10,13,15-hexaene-8,23-dione?
The InChIKey is BXYCBPWUVFTJCE-XQMMZVKASA-N. The full InChI is InChI=1S/C26H34FN7O2/c1-17(2)34-25-23-20(26(34)36)15-29-19-6-7-21(27)18(13-19)14-28-8-4-3-5-22(35)32-9-11-33(12-10-32)24(23)30-16-31-25/h6-7,15-17,19-20,28H,3-5,8-14H2,1-2H3/b29-15+/t19-,20?/m0/s1.
What are the key properties of (12R)-15-fluoro-7-propan-2-yl-1,3,5,7,11,18,24-heptazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2(30),3,5,10,13,15-hexaene-8,23-dione?
(12R)-15-fluoro-7-propan-2-yl-1,3,5,7,11,18,24-heptazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2(30),3,5,10,13,15-hexaene-8,23-dione has a molecular weight of 495.60 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-15-fluoro-7-propan-2-yl-1,3,5,7,11,18,24-heptazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2(30),3,5,10,13,15-hexaene-8,23-dione is sourced from PubChem (CID 91102061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).