CID 159075697

C33H40Cl2FN3O4 — CID 159075697

IUPAC—
SMILESCOCC1(O)CCC(CC(=O)[C@@H]2CC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4nc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)CC1
InChIInChI=1S/C33H40Cl2FN3O4/c1-30(2)11-13-31(14-12-30)17-21(23(40)16-19-6-9-32(42,10-7-19)18-43-3)25(20-8-15-37-27(35)26(20)36)33(31)22-4-5-24(34)38-28(22)39-29(33)41/h4-5,8,15,19,21,25,42H,6-7,9-14,16-18H2,1-3H3,(H,38,39,41)/t19?,21-,25-,32?,33+/m0/s1
InChIKeyUOFNEFVIJYHKHB-BIJXCLLFSA-N
MW632.60 g/mol
LogP7.03
Rot. Bonds6

About CID 159075697

CID 159075697 (PubChem CID 159075697) has the molecular formula C33H40Cl2FN3O4 and a molecular weight of 632.60 g/mol.

Molecular Properties

Compound NameCID 159075697
PubChem CID159075697
Molecular FormulaC33H40Cl2FN3O4
Molecular Weight632.60 g/mol
Exact Mass631.24
IUPAC Name—
SMILESCOCC1(O)CCC(CC(=O)[C@@H]2CC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4nc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)CC1
InChIInChI=1S/C33H40Cl2FN3O4/c1-30(2)11-13-31(14-12-30)17-21(23(40)16-19-6-9-32(42,10-7-19)18-43-3)25(20-8-15-37-27(35)26(20)36)33(31)22-4-5-24(34)38-28(22)39-29(33)41/h4-5,8,15,19,21,25,42H,6-7,9-14,16-18H2,1-3H3,(H,38,39,41)/t19?,21-,25-,32?,33+/m0/s1
InChIKeyUOFNEFVIJYHKHB-BIJXCLLFSA-N
XLogP7.03
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.60
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159075697?
The IUPAC name of CID 159075697 (CID 159075697) is not available.
What is the SMILES notation for CID 159075697?
The canonical SMILES for CID 159075697 is COCC1(O)CCC(CC(=O)[C@@H]2CC3(CCC(C)(C)CC3)[C@@]3(C(=O)Nc4nc(Cl)ccc43)[C@H]2c2ccnc(Cl)c2F)CC1.
What is the InChIKey of CID 159075697?
The InChIKey is UOFNEFVIJYHKHB-BIJXCLLFSA-N. The full InChI is InChI=1S/C33H40Cl2FN3O4/c1-30(2)11-13-31(14-12-30)17-21(23(40)16-19-6-9-32(42,10-7-19)18-43-3)25(20-8-15-37-27(35)26(20)36)33(31)22-4-5-24(34)38-28(22)39-29(33)41/h4-5,8,15,19,21,25,42H,6-7,9-14,16-18H2,1-3H3,(H,38,39,41)/t19?,21-,25-,32?,33+/m0/s1.
What are the key properties of CID 159075697?
CID 159075697 has a molecular weight of 632.60 g/mol, XLogP of 7.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159075697 is sourced from PubChem (CID 159075697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).