SCHEMBL13275953

C39H35Cl2FN2O3 — CID 70872025

IUPAC—
SMILESCC1(C)CCC2(CC1)N1[C@H](c3ccccc3)[C@H](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-VTAIYWPPSA-N
MW669.62 g/mol
LogP9.17
Rot. Bonds3

About SCHEMBL13275953

SCHEMBL13275953 (PubChem CID 70872025) has the molecular formula C39H35Cl2FN2O3 and a molecular weight of 669.62 g/mol.

Molecular Properties

Compound NameSCHEMBL13275953
PubChem CID70872025
Molecular FormulaC39H35Cl2FN2O3
Molecular Weight669.62 g/mol
Exact Mass668.20
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N1[C@H](c3ccccc3)[C@H](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-VTAIYWPPSA-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 SCHEMBL13275953?
The IUPAC name of SCHEMBL13275953 (CID 70872025) is not available.
What is the SMILES notation for SCHEMBL13275953?
The canonical SMILES for SCHEMBL13275953 is CC1(C)CCC2(CC1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@H](c1cccc(Cl)c1F)[C@@]21C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of SCHEMBL13275953?
The InChIKey is RKWXISQDUIXGEE-VTAIYWPPSA-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 SCHEMBL13275953?
SCHEMBL13275953 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 SCHEMBL13275953 is sourced from PubChem (CID 70872025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).