(7S)-7-[14-[6-(difluoromethyl)-3-pyridinyl]-17-oxo-9-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-21-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

C47H38F2N12O4 — CID 138459182

IUPAC(7S)-7-[14-[6-(difluoromethyl)-3-pyridinyl]-17-oxo-9-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-21-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESCc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2[C@H](c2cc4nc(c2)-c2nncn2CCOCc2ccc(-c5ccc(C(F)F)nc5)cc2C(=O)N4)CCCO3)cn1
InChIInChI=1S/C47H38F2N12O4/c1-27-7-8-30(22-50-27)29-12-14-40-35(19-29)47(63)56-41-6-2-4-37(54-41)45-59-53-26-61(45)39(5-3-16-65-40)33-20-38-44-58-52-25-60(44)15-17-64-24-32-10-9-28(31-11-13-36(43(48)49)51-23-31)18-34(32)46(62)57-42(21-33)55-38/h2,4,6-14,18-23,25-26,39,43H,3,5,15-17,24H2,1H3,(H,54,56,63)(H,55,57,62)/t39-/m0/s1
InChIKeyCAQKXGDDQPYHIW-KDXMTYKHSA-N
MW872.90 g/mol
LogP8.16
Rot. Bonds4

About (7S)-7-[14-[6-(difluoromethyl)-3-pyridinyl]-17-oxo-9-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-21-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

(7S)-7-[14-[6-(difluoromethyl)-3-pyridinyl]-17-oxo-9-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-21-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 138459182) has the molecular formula C47H38F2N12O4 and a molecular weight of 872.90 g/mol. Its IUPAC name is (7S)-7-[14-[6-(difluoromethyl)-3-pyridinyl]-17-oxo-9-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-21-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

Molecular Properties

Compound Name(7S)-7-[14-[6-(difluoromethyl)-3-pyridinyl]-17-oxo-9-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-21-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
PubChem CID138459182
Molecular FormulaC47H38F2N12O4
Molecular Weight872.90 g/mol
Exact Mass872.31
IUPAC Name(7S)-7-[14-[6-(difluoromethyl)-3-pyridinyl]-17-oxo-9-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-21-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESCc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2[C@H](c2cc4nc(c2)-c2nncn2CCOCc2ccc(-c5ccc(C(F)F)nc5)cc2C(=O)N4)CCCO3)cn1
InChIInChI=1S/C47H38F2N12O4/c1-27-7-8-30(22-50-27)29-12-14-40-35(19-29)47(63)56-41-6-2-4-37(54-41)45-59-53-26-61(45)39(5-3-16-65-40)33-20-38-44-58-52-25-60(44)15-17-64-24-32-10-9-28(31-11-13-36(43(48)49)51-23-31)18-34(32)46(62)57-42(21-33)55-38/h2,4,6-14,18-23,25-26,39,43H,3,5,15-17,24H2,1H3,(H,54,56,63)(H,55,57,62)/t39-/m0/s1
InChIKeyCAQKXGDDQPYHIW-KDXMTYKHSA-N
XLogP8.16
TPSA189.64 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.90
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (7S)-7-[14-[6-(difluoromethyl)-3-pyridinyl]-17-oxo-9-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-21-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-[14-[6-(difluoromethyl)-3-pyridinyl]-17-oxo-9-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-21-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The IUPAC name of (7S)-7-[14-[6-(difluoromethyl)-3-pyridinyl]-17-oxo-9-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-21-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 138459182) is (7S)-7-[14-[6-(difluoromethyl)-3-pyridinyl]-17-oxo-9-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-21-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.
What is the SMILES notation for (7S)-7-[14-[6-(difluoromethyl)-3-pyridinyl]-17-oxo-9-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-21-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The canonical SMILES for (7S)-7-[14-[6-(difluoromethyl)-3-pyridinyl]-17-oxo-9-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-21-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is Cc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2[C@H](c2cc4nc(c2)-c2nncn2CCOCc2ccc(-c5ccc(C(F)F)nc5)cc2C(=O)N4)CCCO3)cn1.
What is the InChIKey of (7S)-7-[14-[6-(difluoromethyl)-3-pyridinyl]-17-oxo-9-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-21-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The InChIKey is CAQKXGDDQPYHIW-KDXMTYKHSA-N. The full InChI is InChI=1S/C47H38F2N12O4/c1-27-7-8-30(22-50-27)29-12-14-40-35(19-29)47(63)56-41-6-2-4-37(54-41)45-59-53-26-61(45)39(5-3-16-65-40)33-20-38-44-58-52-25-60(44)15-17-64-24-32-10-9-28(31-11-13-36(43(48)49)51-23-31)18-34(32)46(62)57-42(21-33)55-38/h2,4,6-14,18-23,25-26,39,43H,3,5,15-17,24H2,1H3,(H,54,56,63)(H,55,57,62)/t39-/m0/s1.
What are the key properties of (7S)-7-[14-[6-(difluoromethyl)-3-pyridinyl]-17-oxo-9-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-21-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
(7S)-7-[14-[6-(difluoromethyl)-3-pyridinyl]-17-oxo-9-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-21-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one has a molecular weight of 872.90 g/mol, XLogP of 8.16, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[14-[6-(difluoromethyl)-3-pyridinyl]-17-oxo-9-oxa-3,4,6,18,23-pentazatetracyclo[17.3.1.02,6.011,16]tricosa-1(23),2,4,11(16),12,14,19,21-octaen-21-yl]-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is sourced from PubChem (CID 138459182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).