CID 159203723

C90H266F3N15O6 — CID 159203723

IUPAC—
SMILESCC(=O)NCCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)ccn1.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(CCNC(C)=O)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1C[C@@]2(C)c3nc(-c4ccnc(CCNC(C)=O)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/2C30H30FN5O2.C30H28FN5O2.89H2/c1-17-24-9-8-23-26(22-6-4-5-7-25(22)31)35-29(19-10-12-33-21(14-19)11-13-32-18(2)37)36-28(23)30(24,3)15-20-16-34-38-27(17)20;2*1-17-23-10-9-22-26(21-7-5-6-8-24(21)31)35-29(19-11-13-34-20(15-19)12-14-33-18(2)37)36-28(22)30(23,3)16-25(32-4)27(17)38;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-7,10,12,14,16-17,24H,8-9,11,13,15H2,1-3H3,(H,32,37);5-8,11,13,15,17,23,25H,9-10,12,14,16H2,1-3H3,(H,33,37);5-8,11,13,15-17,23H,9-10,12,14H2,1-3H3,(H,33,37);89*1H/t17-,24-,30-;17-,23-,25?,30-;17-,23-,30-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m111........................................................................................./s1/i;;;89*1+2T
InChIKeyKPPMHYYNXIAMEX-KRBBHUBBSA-N
MW2069.64 g/mol
LogP36.69
Rot. Bonds15

About CID 159203723

CID 159203723 (PubChem CID 159203723) has the molecular formula C90H266F3N15O6 and a molecular weight of 2069.64 g/mol.

Molecular Properties

Compound NameCID 159203723
PubChem CID159203723
Molecular FormulaC90H266F3N15O6
Molecular Weight2069.64 g/mol
Exact Mass2068.56
IUPAC Name—
SMILESCC(=O)NCCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)ccn1.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(CCNC(C)=O)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1C[C@@]2(C)c3nc(-c4ccnc(CCNC(C)=O)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/2C30H30FN5O2.C30H28FN5O2.89H2/c1-17-24-9-8-23-26(22-6-4-5-7-25(22)31)35-29(19-10-12-33-21(14-19)11-13-32-18(2)37)36-28(23)30(24,3)15-20-16-34-38-27(17)20;2*1-17-23-10-9-22-26(21-7-5-6-8-24(21)31)35-29(19-11-13-34-20(15-19)12-14-33-18(2)37)36-28(22)30(23,3)16-25(32-4)27(17)38;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-7,10,12,14,16-17,24H,8-9,11,13,15H2,1-3H3,(H,32,37);5-8,11,13,15,17,23,25H,9-10,12,14,16H2,1-3H3,(H,33,37);5-8,11,13,15-17,23H,9-10,12,14H2,1-3H3,(H,33,37);89*1H/t17-,24-,30-;17-,23-,25?,30-;17-,23-,30-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m111........................................................................................./s1/i;;;89*1+2T
InChIKeyKPPMHYYNXIAMEX-KRBBHUBBSA-N
XLogP36.69
TPSA272.20 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002069.64
LogP ≤ 536.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of CID 159203723?
The IUPAC name of CID 159203723 (CID 159203723) is not available.
What is the SMILES notation for CID 159203723?
The canonical SMILES for CID 159203723 is CC(=O)NCCc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)Cc4cnoc4[C@H](C)[C@H]2CC3)ccn1.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccnc(CCNC(C)=O)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1C[C@@]2(C)c3nc(-c4ccnc(CCNC(C)=O)c4)nc(-c4ccccc4F)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of CID 159203723?
The InChIKey is KPPMHYYNXIAMEX-KRBBHUBBSA-N. The full InChI is InChI=1S/2C30H30FN5O2.C30H28FN5O2.89H2/c1-17-24-9-8-23-26(22-6-4-5-7-25(22)31)35-29(19-10-12-33-21(14-19)11-13-32-18(2)37)36-28(23)30(24,3)15-20-16-34-38-27(17)20;2*1-17-23-10-9-22-26(21-7-5-6-8-24(21)31)35-29(19-11-13-34-20(15-19)12-14-33-18(2)37)36-28(22)30(23,3)16-25(32-4)27(17)38;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-7,10,12,14,16-17,24H,8-9,11,13,15H2,1-3H3,(H,32,37);5-8,11,13,15,17,23,25H,9-10,12,14,16H2,1-3H3,(H,33,37);5-8,11,13,15-17,23H,9-10,12,14H2,1-3H3,(H,33,37);89*1H/t17-,24-,30-;17-,23-,25?,30-;17-,23-,30-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m111........................................................................................./s1/i;;;89*1+2T.
What are the key properties of CID 159203723?
CID 159203723 has a molecular weight of 2069.64 g/mol, XLogP of 36.69, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159203723 is sourced from PubChem (CID 159203723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).