LFFDLEZMJHUWFX-SAIQOWAYSA-N

C33H45Cl3FN5O6 — CID 86672599

IUPAC—
SMILESCC(C)O.CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.Cl.O
InChIInChI=1S/C30H34Cl2FN5O4.C3H8O.ClH.H2O/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16;1-3(2)4;;/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41);3-4H,1-2H3;1H;1H2/t16-,20+,21+,23-,30-;;;/m1.../s1
InChIKeyLFFDLEZMJHUWFX-SAIQOWAYSA-N
MW733.11 g/mol
LogP3.95
Rot. Bonds4

About LFFDLEZMJHUWFX-SAIQOWAYSA-N

LFFDLEZMJHUWFX-SAIQOWAYSA-N (PubChem CID 86672599) has the molecular formula C33H45Cl3FN5O6 and a molecular weight of 733.11 g/mol.

Molecular Properties

Compound NameLFFDLEZMJHUWFX-SAIQOWAYSA-N
PubChem CID86672599
Molecular FormulaC33H45Cl3FN5O6
Molecular Weight733.11 g/mol
Exact Mass731.24
IUPAC Name—
SMILESCC(C)O.CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.Cl.O
InChIInChI=1S/C30H34Cl2FN5O4.C3H8O.ClH.H2O/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16;1-3(2)4;;/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41);3-4H,1-2H3;1H;1H2/t16-,20+,21+,23-,30-;;;/m1.../s1
InChIKeyLFFDLEZMJHUWFX-SAIQOWAYSA-N
XLogP3.95
TPSA187.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.11
LogP ≤ 53.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

CID 141460490
CID 141460490
TWFKFVHSXJKVJU-SAIQOWAYSA-N
CID 86672600
Milademetan HCl
CID 89051342
SCHEMBL13276036
CID 86672602
CID 88931753
CID 88931753
CID 158882029
CID 158882029
CID 89051432
CID 89051432
CID 89051605
CID 89051605
CID 89051519
CID 89051519
CID 134289670
CID 134289670
CID 89051507
CID 89051507
CID 166753026
CID 166753026

Frequently Asked Questions

What is the IUPAC name of LFFDLEZMJHUWFX-SAIQOWAYSA-N?
The IUPAC name of LFFDLEZMJHUWFX-SAIQOWAYSA-N (CID 86672599) is not available.
What is the SMILES notation for LFFDLEZMJHUWFX-SAIQOWAYSA-N?
The canonical SMILES for LFFDLEZMJHUWFX-SAIQOWAYSA-N is CC(C)O.CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.Cl.O.
What is the InChIKey of LFFDLEZMJHUWFX-SAIQOWAYSA-N?
The InChIKey is LFFDLEZMJHUWFX-SAIQOWAYSA-N. The full InChI is InChI=1S/C30H34Cl2FN5O4.C3H8O.ClH.H2O/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16;1-3(2)4;;/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41);3-4H,1-2H3;1H;1H2/t16-,20+,21+,23-,30-;;;/m1.../s1.
What are the key properties of LFFDLEZMJHUWFX-SAIQOWAYSA-N?
LFFDLEZMJHUWFX-SAIQOWAYSA-N has a molecular weight of 733.11 g/mol, XLogP of 3.95, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for LFFDLEZMJHUWFX-SAIQOWAYSA-N is sourced from PubChem (CID 86672599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).