CID 159452395

C30H29ClFN3O — CID 159452395

IUPAC—
SMILESC.COC1CCC2(CC1)Cc1ccc(-c3cc(F)cc(Cl)c3)cc1C21N=C(N)c2ccc(C#N)cc21
InChIInChI=1S/C29H25ClFN3O.CH4/c1-35-23-6-8-28(9-7-23)15-19-4-3-18(20-11-21(30)14-22(31)12-20)13-25(19)29(28)26-10-17(16-32)2-5-24(26)27(33)34-29;/h2-5,10-14,23H,6-9,15H2,1H3,(H2,33,34);1H4
InChIKeyLTNUZPUTEUMXKH-UHFFFAOYSA-N
MW502.03 g/mol
LogP6.75
Rot. Bonds2

About CID 159452395

CID 159452395 (PubChem CID 159452395) has the molecular formula C30H29ClFN3O and a molecular weight of 502.03 g/mol.

Molecular Properties

Compound NameCID 159452395
PubChem CID159452395
Molecular FormulaC30H29ClFN3O
Molecular Weight502.03 g/mol
Exact Mass501.20
IUPAC Name—
SMILESC.COC1CCC2(CC1)Cc1ccc(-c3cc(F)cc(Cl)c3)cc1C21N=C(N)c2ccc(C#N)cc21
InChIInChI=1S/C29H25ClFN3O.CH4/c1-35-23-6-8-28(9-7-23)15-19-4-3-18(20-11-21(30)14-22(31)12-20)13-25(19)29(28)26-10-17(16-32)2-5-24(26)27(33)34-29;/h2-5,10-14,23H,6-9,15H2,1H3,(H2,33,34);1H4
InChIKeyLTNUZPUTEUMXKH-UHFFFAOYSA-N
XLogP6.75
TPSA71.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.03
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 159452395?
The IUPAC name of CID 159452395 (CID 159452395) is not available.
What is the SMILES notation for CID 159452395?
The canonical SMILES for CID 159452395 is C.COC1CCC2(CC1)Cc1ccc(-c3cc(F)cc(Cl)c3)cc1C21N=C(N)c2ccc(C#N)cc21.
What is the InChIKey of CID 159452395?
The InChIKey is LTNUZPUTEUMXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClFN3O.CH4/c1-35-23-6-8-28(9-7-23)15-19-4-3-18(20-11-21(30)14-22(31)12-20)13-25(19)29(28)26-10-17(16-32)2-5-24(26)27(33)34-29;/h2-5,10-14,23H,6-9,15H2,1H3,(H2,33,34);1H4.
What are the key properties of CID 159452395?
CID 159452395 has a molecular weight of 502.03 g/mol, XLogP of 6.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159452395 is sourced from PubChem (CID 159452395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).