CID 158327242

C192H192F12N56O14 — CID 158327242

IUPAC—
SMILESC=C1NC(C)(C)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NC(F)(F)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NC2(CC2)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NCC(F)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NCC(O)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.CC(=O)Nc1nn2ccc3nc2c1C(=O)NC1(CC1)COc1ncc(F)cc1[C@@]12C[C@@H]1CCN32.CCC(=O)Nc1nn2ccc3nc2c1C(=O)NC1(CC1)COc1ncc(F)cc1[C@@]12C[C@@H]1CCN32.Cc1nn2ccc3nc2c1C(=O)NC1(CC1)COc1ncc(F)cc1[C@@]12C[C@@H]1CCN32.[2H]C([2H])([2H])N1c2ccn3ncc(c3n2)C(=C)NC2(CCc3ncc(F)cc3C13CC3)CC2
InChIInChI=1S/C24H24FN7O3.C23H22FN7O3.C22H21FN6O2.C22H23FN6.C21H21FN6O.C21H23FN6O.C20H20F2N6O.C20H21FN6O2.C19H17F3N6O/c1-2-17(33)28-19-18-20-27-16(4-8-32(20)30-19)31-7-3-13-10-24(13,31)15-9-14(25)11-26-22(15)35-12-23(5-6-23)29-21(18)34;1-12(32)26-18-17-19-27-16(3-7-31(19)29-18)30-6-2-13-9-23(13,30)15-8-14(24)10-25-21(15)34-11-22(4-5-22)28-20(17)33;1-12-17-18-25-16(3-7-29(18)27-12)28-6-2-13-9-22(13,28)15-8-14(23)10-24-20(15)31-11-21(4-5-21)26-19(17)30;1-14-16-13-25-29-10-4-19(26-20(16)29)28(2)22(8-9-22)17-11-15(23)12-24-18(17)3-5-21(27-14)6-7-21;1-13-15-11-24-28-8-3-17(25-18(15)28)27(2)21(6-7-21)16-9-14(22)10-23-19(16)29-12-20(26-13)4-5-20;1-13-15-11-24-28-8-5-17(25-18(15)28)27(4)21(6-7-21)16-9-14(22)10-23-19(16)29-12-20(2,3)26-13;1-12-15-10-25-28-6-3-17(26-18(15)28)27(2)20(4-5-20)16-7-13(21)8-24-19(16)29-11-14(22)9-23-12;1-12-15-10-24-27-6-3-17(25-18(15)27)26(2)20(4-5-20)16-7-13(21)8-23-19(16)29-11-14(28)9-22-12;1-11-13-9-24-28-6-3-15(25-16(13)28)27(2)18(4-5-18)14-7-12(20)8-23-17(14)29-10-19(21,22)26-11/h4,8-9,11,13H,2-3,5-7,10,12H2,1H3,(H,29,34)(H,28,30,33);3,7-8,10,13H,2,4-6,9,11H2,1H3,(H,28,33)(H,26,29,32);3,7-8,10,13H,2,4-6,9,11H2,1H3,(H,26,30);4,10-13,27H,1,3,5-9H2,2H3;3,8-11,26H,1,4-7,12H2,2H3;5,8-11,26H,1,6-7,12H2,2-4H3;3,6-8,10,14,23H,1,4-5,9,11H2,2H3;3,6-8,10,14,22,28H,1,4-5,9,11H2,2H3;3,6-9,26H,1,4-5,10H2,2H3/t13-,24+;13-,23+;13-,22+;;;;;;/m000....../s1/i;;;2D3;;;;;
InChIKeyGPOGFXQLYUOKHH-MEYQJUKPSA-N
MW3739.02 g/mol
LogP23.49
Rot. Bonds4

About CID 158327242

CID 158327242 (PubChem CID 158327242) has the molecular formula C192H192F12N56O14 and a molecular weight of 3739.02 g/mol.

Molecular Properties

Compound NameCID 158327242
PubChem CID158327242
Molecular FormulaC192H192F12N56O14
Molecular Weight3739.02 g/mol
Exact Mass3736.60
IUPAC Name—
SMILESC=C1NC(C)(C)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NC(F)(F)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NC2(CC2)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NCC(F)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NCC(O)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.CC(=O)Nc1nn2ccc3nc2c1C(=O)NC1(CC1)COc1ncc(F)cc1[C@@]12C[C@@H]1CCN32.CCC(=O)Nc1nn2ccc3nc2c1C(=O)NC1(CC1)COc1ncc(F)cc1[C@@]12C[C@@H]1CCN32.Cc1nn2ccc3nc2c1C(=O)NC1(CC1)COc1ncc(F)cc1[C@@]12C[C@@H]1CCN32.[2H]C([2H])([2H])N1c2ccn3ncc(c3n2)C(=C)NC2(CCc3ncc(F)cc3C13CC3)CC2
InChIInChI=1S/C24H24FN7O3.C23H22FN7O3.C22H21FN6O2.C22H23FN6.C21H21FN6O.C21H23FN6O.C20H20F2N6O.C20H21FN6O2.C19H17F3N6O/c1-2-17(33)28-19-18-20-27-16(4-8-32(20)30-19)31-7-3-13-10-24(13,31)15-9-14(25)11-26-22(15)35-12-23(5-6-23)29-21(18)34;1-12(32)26-18-17-19-27-16(3-7-31(19)29-18)30-6-2-13-9-23(13,30)15-8-14(24)10-25-21(15)34-11-22(4-5-22)28-20(17)33;1-12-17-18-25-16(3-7-29(18)27-12)28-6-2-13-9-22(13,28)15-8-14(23)10-24-20(15)31-11-21(4-5-21)26-19(17)30;1-14-16-13-25-29-10-4-19(26-20(16)29)28(2)22(8-9-22)17-11-15(23)12-24-18(17)3-5-21(27-14)6-7-21;1-13-15-11-24-28-8-3-17(25-18(15)28)27(2)21(6-7-21)16-9-14(22)10-23-19(16)29-12-20(26-13)4-5-20;1-13-15-11-24-28-8-5-17(25-18(15)28)27(4)21(6-7-21)16-9-14(22)10-23-19(16)29-12-20(2,3)26-13;1-12-15-10-25-28-6-3-17(26-18(15)28)27(2)20(4-5-20)16-7-13(21)8-24-19(16)29-11-14(22)9-23-12;1-12-15-10-24-27-6-3-17(25-18(15)27)26(2)20(4-5-20)16-7-13(21)8-23-19(16)29-11-14(28)9-22-12;1-11-13-9-24-28-6-3-15(25-16(13)28)27(2)18(4-5-18)14-7-12(20)8-23-17(14)29-10-19(21,22)26-11/h4,8-9,11,13H,2-3,5-7,10,12H2,1H3,(H,29,34)(H,28,30,33);3,7-8,10,13H,2,4-6,9,11H2,1H3,(H,28,33)(H,26,29,32);3,7-8,10,13H,2,4-6,9,11H2,1H3,(H,26,30);4,10-13,27H,1,3,5-9H2,2H3;3,8-11,26H,1,4-7,12H2,2H3;5,8-11,26H,1,6-7,12H2,2-4H3;3,6-8,10,14,23H,1,4-5,9,11H2,2H3;3,6-8,10,14,22,28H,1,4-5,9,11H2,2H3;3,6-9,26H,1,4-5,10H2,2H3/t13-,24+;13-,23+;13-,22+;;;;;;/m000....../s1/i;;;2D3;;;;;
InChIKeyGPOGFXQLYUOKHH-MEYQJUKPSA-N
XLogP23.49
TPSA728.63 Ų
H-Bond Donors12
H-Bond Acceptors65
Rotatable Bonds4
Heavy Atoms274
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003739.02
LogP ≤ 523.49
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1065

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Frequently Asked Questions

What is the IUPAC name of CID 158327242?
The IUPAC name of CID 158327242 (CID 158327242) is not available.
What is the SMILES notation for CID 158327242?
The canonical SMILES for CID 158327242 is C=C1NC(C)(C)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NC(F)(F)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NC2(CC2)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NCC(F)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.C=C1NCC(O)COc2ncc(F)cc2C2(CC2)N(C)c2ccn3ncc1c3n2.CC(=O)Nc1nn2ccc3nc2c1C(=O)NC1(CC1)COc1ncc(F)cc1[C@@]12C[C@@H]1CCN32.CCC(=O)Nc1nn2ccc3nc2c1C(=O)NC1(CC1)COc1ncc(F)cc1[C@@]12C[C@@H]1CCN32.Cc1nn2ccc3nc2c1C(=O)NC1(CC1)COc1ncc(F)cc1[C@@]12C[C@@H]1CCN32.[2H]C([2H])([2H])N1c2ccn3ncc(c3n2)C(=C)NC2(CCc3ncc(F)cc3C13CC3)CC2.
What is the InChIKey of CID 158327242?
The InChIKey is GPOGFXQLYUOKHH-MEYQJUKPSA-N. The full InChI is InChI=1S/C24H24FN7O3.C23H22FN7O3.C22H21FN6O2.C22H23FN6.C21H21FN6O.C21H23FN6O.C20H20F2N6O.C20H21FN6O2.C19H17F3N6O/c1-2-17(33)28-19-18-20-27-16(4-8-32(20)30-19)31-7-3-13-10-24(13,31)15-9-14(25)11-26-22(15)35-12-23(5-6-23)29-21(18)34;1-12(32)26-18-17-19-27-16(3-7-31(19)29-18)30-6-2-13-9-23(13,30)15-8-14(24)10-25-21(15)34-11-22(4-5-22)28-20(17)33;1-12-17-18-25-16(3-7-29(18)27-12)28-6-2-13-9-22(13,28)15-8-14(23)10-24-20(15)31-11-21(4-5-21)26-19(17)30;1-14-16-13-25-29-10-4-19(26-20(16)29)28(2)22(8-9-22)17-11-15(23)12-24-18(17)3-5-21(27-14)6-7-21;1-13-15-11-24-28-8-3-17(25-18(15)28)27(2)21(6-7-21)16-9-14(22)10-23-19(16)29-12-20(26-13)4-5-20;1-13-15-11-24-28-8-5-17(25-18(15)28)27(4)21(6-7-21)16-9-14(22)10-23-19(16)29-12-20(2,3)26-13;1-12-15-10-25-28-6-3-17(26-18(15)28)27(2)20(4-5-20)16-7-13(21)8-24-19(16)29-11-14(22)9-23-12;1-12-15-10-24-27-6-3-17(25-18(15)27)26(2)20(4-5-20)16-7-13(21)8-23-19(16)29-11-14(28)9-22-12;1-11-13-9-24-28-6-3-15(25-16(13)28)27(2)18(4-5-18)14-7-12(20)8-23-17(14)29-10-19(21,22)26-11/h4,8-9,11,13H,2-3,5-7,10,12H2,1H3,(H,29,34)(H,28,30,33);3,7-8,10,13H,2,4-6,9,11H2,1H3,(H,28,33)(H,26,29,32);3,7-8,10,13H,2,4-6,9,11H2,1H3,(H,26,30);4,10-13,27H,1,3,5-9H2,2H3;3,8-11,26H,1,4-7,12H2,2H3;5,8-11,26H,1,6-7,12H2,2-4H3;3,6-8,10,14,23H,1,4-5,9,11H2,2H3;3,6-8,10,14,22,28H,1,4-5,9,11H2,2H3;3,6-9,26H,1,4-5,10H2,2H3/t13-,24+;13-,23+;13-,22+;;;;;;/m000....../s1/i;;;2D3;;;;;.
What are the key properties of CID 158327242?
CID 158327242 has a molecular weight of 3739.02 g/mol, XLogP of 23.49, 4 rotatable bonds, 12 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158327242 is sourced from PubChem (CID 158327242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).