15-fluoro-18-propan-2-yl-1,3,5,7,11,18,26-heptazapentacyclo[24.2.2.12,6.112,16.09,32]dotriaconta-2,4,6(32),10,12(31),13,15-heptaene-8,25-dione

C28H36FN7O2 — CID 123608313

IUPAC15-fluoro-18-propan-2-yl-1,3,5,7,11,18,26-heptazapentacyclo[24.2.2.12,6.112,16.09,32]dotriaconta-2,4,6(32),10,12(31),13,15-heptaene-8,25-dione
SMILESCC(C)N1CCCCCCC(=O)N2CCN(CC2)c2ncnc3c2C(/C=N\c2ccc(F)c(c2)C1)C(=O)N3
InChIInChI=1S/C28H36FN7O2/c1-19(2)36-10-6-4-3-5-7-24(37)34-11-13-35(14-12-34)27-25-22(28(38)33-26(25)31-18-32-27)16-30-21-8-9-23(29)20(15-21)17-36/h8-9,15-16,18-19,22H,3-7,10-14,17H2,1-2H3,(H,31,32,33,38)/b30-16-
InChIKeyJPCMLYWUAYVPNT-UHBFCERESA-N
MW521.64 g/mol
LogP3.88
Rot. Bonds1

About 15-fluoro-18-propan-2-yl-1,3,5,7,11,18,26-heptazapentacyclo[24.2.2.12,6.112,16.09,32]dotriaconta-2,4,6(32),10,12(31),13,15-heptaene-8,25-dione

15-fluoro-18-propan-2-yl-1,3,5,7,11,18,26-heptazapentacyclo[24.2.2.12,6.112,16.09,32]dotriaconta-2,4,6(32),10,12(31),13,15-heptaene-8,25-dione (PubChem CID 123608313) has the molecular formula C28H36FN7O2 and a molecular weight of 521.64 g/mol. Its IUPAC name is 15-fluoro-18-propan-2-yl-1,3,5,7,11,18,26-heptazapentacyclo[24.2.2.12,6.112,16.09,32]dotriaconta-2,4,6(32),10,12(31),13,15-heptaene-8,25-dione.

Molecular Properties

Compound Name15-fluoro-18-propan-2-yl-1,3,5,7,11,18,26-heptazapentacyclo[24.2.2.12,6.112,16.09,32]dotriaconta-2,4,6(32),10,12(31),13,15-heptaene-8,25-dione
PubChem CID123608313
Molecular FormulaC28H36FN7O2
Molecular Weight521.64 g/mol
Exact Mass521.29
IUPAC Name15-fluoro-18-propan-2-yl-1,3,5,7,11,18,26-heptazapentacyclo[24.2.2.12,6.112,16.09,32]dotriaconta-2,4,6(32),10,12(31),13,15-heptaene-8,25-dione
SMILESCC(C)N1CCCCCCC(=O)N2CCN(CC2)c2ncnc3c2C(/C=N\c2ccc(F)c(c2)C1)C(=O)N3
InChIInChI=1S/C28H36FN7O2/c1-19(2)36-10-6-4-3-5-7-24(37)34-11-13-35(14-12-34)27-25-22(28(38)33-26(25)31-18-32-27)16-30-21-8-9-23(29)20(15-21)17-36/h8-9,15-16,18-19,22H,3-7,10-14,17H2,1-2H3,(H,31,32,33,38)/b30-16-
InChIKeyJPCMLYWUAYVPNT-UHBFCERESA-N
XLogP3.88
TPSA94.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 15-fluoro-18-propan-2-yl-1,3,5,7,11,18,26-heptazapentacyclo[24.2.2.12,6.112,16.09,32]dotriaconta-2,4,6(32),10,12(31),13,15-heptaene-8,25-dione with MolForge

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Related Compounds

7-methoxy-10,17,21-trimethyl-3,10,17,21,23,25,27-heptazatetracyclo[20.6.1.14,8.026,29]triaconta-2,4(30),5,7,22,24,26(29)-heptaene-16,28-dione
CID 123179770
10,17-dimethyl-7-(4-methylpiperazin-1-yl)-3,10,17,21,23,25,27-heptazatetracyclo[20.6.1.14,8.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-16,28-dione
CID 123298992
10,15-dimethyl-7-(4-methylpiperazin-1-yl)-3,10,15,19,21,23,25-heptazatetracyclo[18.6.1.14,8.024,27]octacosa-2,4(28),5,7,20(27),21,23-heptaene-14,26-dione
CID 123354662
15-chloro-17-oxa-1,3,5,7,11,20,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,12(28),13,15-heptaene-8,19-dione
CID 123541073
17-oxa-1,3,5,7,11,24-hexazapentacyclo[22.2.2.12,6.112,16.09,30]triaconta-2,4,6(30),10,12(29),13,15,18,20,25-decaene-8,23-dione
CID 91321628
10,15-dimethyl-3,10,15,18,20,22,24-heptazatetracyclo[17.6.1.14,8.023,26]heptacosa-2,4,6,8(27),19(26),20,22-heptaene-14,25-dione
CID 123914852
4-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 71554695
(2R,4S)-11-[4-[(2S)-2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-6,8,10-triazatricyclo[5.4.0.02,4]undeca-1(7),8,10-trien-5-one;hydrochloride
CID 165013595
(2R,5S)-12-[4-[2-(4-chlorophenyl)-3-(propan-2-ylamino)propanoyl]piperazin-1-yl]-7,9,11-triazatricyclo[6.4.0.02,5]dodeca-1(8),9,11-trien-6-one
CID 166848771
(16R)-18-methyl-9-oxa-3,12,18,21,23,25,27-heptazapentacyclo[20.6.1.14,8.012,16.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-11,28-dione
CID 123438033
4-[4-[6-(5-fluoro-3-pyridinyl)-3-(3-pyrrolidin-1-ylpropylamino)-2-pyridinyl]piperidin-1-yl]-5-methyl-5,7-dihydropyrrolo[2,3-d]pyrimidin-6-one
CID 156543891
1-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]piperidin-2-one
CID 133420422

Frequently Asked Questions

What is the IUPAC name of 15-fluoro-18-propan-2-yl-1,3,5,7,11,18,26-heptazapentacyclo[24.2.2.12,6.112,16.09,32]dotriaconta-2,4,6(32),10,12(31),13,15-heptaene-8,25-dione?
The IUPAC name of 15-fluoro-18-propan-2-yl-1,3,5,7,11,18,26-heptazapentacyclo[24.2.2.12,6.112,16.09,32]dotriaconta-2,4,6(32),10,12(31),13,15-heptaene-8,25-dione (CID 123608313) is 15-fluoro-18-propan-2-yl-1,3,5,7,11,18,26-heptazapentacyclo[24.2.2.12,6.112,16.09,32]dotriaconta-2,4,6(32),10,12(31),13,15-heptaene-8,25-dione.
What is the SMILES notation for 15-fluoro-18-propan-2-yl-1,3,5,7,11,18,26-heptazapentacyclo[24.2.2.12,6.112,16.09,32]dotriaconta-2,4,6(32),10,12(31),13,15-heptaene-8,25-dione?
The canonical SMILES for 15-fluoro-18-propan-2-yl-1,3,5,7,11,18,26-heptazapentacyclo[24.2.2.12,6.112,16.09,32]dotriaconta-2,4,6(32),10,12(31),13,15-heptaene-8,25-dione is CC(C)N1CCCCCCC(=O)N2CCN(CC2)c2ncnc3c2C(/C=N\c2ccc(F)c(c2)C1)C(=O)N3.
What is the InChIKey of 15-fluoro-18-propan-2-yl-1,3,5,7,11,18,26-heptazapentacyclo[24.2.2.12,6.112,16.09,32]dotriaconta-2,4,6(32),10,12(31),13,15-heptaene-8,25-dione?
The InChIKey is JPCMLYWUAYVPNT-UHBFCERESA-N. The full InChI is InChI=1S/C28H36FN7O2/c1-19(2)36-10-6-4-3-5-7-24(37)34-11-13-35(14-12-34)27-25-22(28(38)33-26(25)31-18-32-27)16-30-21-8-9-23(29)20(15-21)17-36/h8-9,15-16,18-19,22H,3-7,10-14,17H2,1-2H3,(H,31,32,33,38)/b30-16-.
What are the key properties of 15-fluoro-18-propan-2-yl-1,3,5,7,11,18,26-heptazapentacyclo[24.2.2.12,6.112,16.09,32]dotriaconta-2,4,6(32),10,12(31),13,15-heptaene-8,25-dione?
15-fluoro-18-propan-2-yl-1,3,5,7,11,18,26-heptazapentacyclo[24.2.2.12,6.112,16.09,32]dotriaconta-2,4,6(32),10,12(31),13,15-heptaene-8,25-dione has a molecular weight of 521.64 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-fluoro-18-propan-2-yl-1,3,5,7,11,18,26-heptazapentacyclo[24.2.2.12,6.112,16.09,32]dotriaconta-2,4,6(32),10,12(31),13,15-heptaene-8,25-dione is sourced from PubChem (CID 123608313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).