CID 70907158

C39H35Cl2FN2O3 — CID 70907158

IUPAC—
SMILESCC1(C)CCC2(CC1)N1C(c3ccccc3)C(c3ccccc3)OC(=O)[C@H]1[C@H](c1cccc(Cl)c1F)[C@@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C39H35Cl2FN2O3/c1-37(2)18-20-38(21-19-37)39(27-17-16-25(40)22-29(27)43-36(39)46)30(26-14-9-15-28(41)31(26)42)33-35(45)47-34(24-12-7-4-8-13-24)32(44(33)38)23-10-5-3-6-11-23/h3-17,22,30,32-34H,18-21H2,1-2H3,(H,43,46)/t30-,32?,33+,34?,39-/m0/s1
InChIKeyRKWXISQDUIXGEE-WGYJTIRGSA-N
MW669.62 g/mol
LogP9.17
Rot. Bonds3

About CID 70907158

CID 70907158 (PubChem CID 70907158) has the molecular formula C39H35Cl2FN2O3 and a molecular weight of 669.62 g/mol.

Molecular Properties

Compound NameCID 70907158
PubChem CID70907158
Molecular FormulaC39H35Cl2FN2O3
Molecular Weight669.62 g/mol
Exact Mass668.20
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N1C(c3ccccc3)C(c3ccccc3)OC(=O)[C@H]1[C@H](c1cccc(Cl)c1F)[C@@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C39H35Cl2FN2O3/c1-37(2)18-20-38(21-19-37)39(27-17-16-25(40)22-29(27)43-36(39)46)30(26-14-9-15-28(41)31(26)42)33-35(45)47-34(24-12-7-4-8-13-24)32(44(33)38)23-10-5-3-6-11-23/h3-17,22,30,32-34H,18-21H2,1-2H3,(H,43,46)/t30-,32?,33+,34?,39-/m0/s1
InChIKeyRKWXISQDUIXGEE-WGYJTIRGSA-N
XLogP9.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.62
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 70907158?
The IUPAC name of CID 70907158 (CID 70907158) is not available.
What is the SMILES notation for CID 70907158?
The canonical SMILES for CID 70907158 is CC1(C)CCC2(CC1)N1C(c3ccccc3)C(c3ccccc3)OC(=O)[C@H]1[C@H](c1cccc(Cl)c1F)[C@@]21C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of CID 70907158?
The InChIKey is RKWXISQDUIXGEE-WGYJTIRGSA-N. The full InChI is InChI=1S/C39H35Cl2FN2O3/c1-37(2)18-20-38(21-19-37)39(27-17-16-25(40)22-29(27)43-36(39)46)30(26-14-9-15-28(41)31(26)42)33-35(45)47-34(24-12-7-4-8-13-24)32(44(33)38)23-10-5-3-6-11-23/h3-17,22,30,32-34H,18-21H2,1-2H3,(H,43,46)/t30-,32?,33+,34?,39-/m0/s1.
What are the key properties of CID 70907158?
CID 70907158 has a molecular weight of 669.62 g/mol, XLogP of 9.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70907158 is sourced from PubChem (CID 70907158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).