CID 4890676

C29H23ClFN3O3 — CID 4890676

IUPAC—
SMILESCc1cc(Cl)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccc(F)cc2)C2(C(=O)Nc3ccccc32)C2CCCN21
InChIInChI=1S/C29H23ClFN3O3/c1-15-13-19-23(20(30)14-15)33-27(37)29(19)25(24(35)16-8-10-17(31)11-9-16)28(22-7-4-12-34(22)29)18-5-2-3-6-21(18)32-26(28)36/h2-3,5-6,8-11,13-14,22,25H,4,7,12H2,1H3,(H,32,36)(H,33,37)
InChIKeyNMHQKIDTOFABHM-UHFFFAOYSA-N
MW515.97 g/mol
LogP4.80
Rot. Bonds2

About CID 4890676

CID 4890676 (PubChem CID 4890676) has the molecular formula C29H23ClFN3O3 and a molecular weight of 515.97 g/mol.

Molecular Properties

Compound NameCID 4890676
PubChem CID4890676
Molecular FormulaC29H23ClFN3O3
Molecular Weight515.97 g/mol
Exact Mass515.14
IUPAC Name—
SMILESCc1cc(Cl)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccc(F)cc2)C2(C(=O)Nc3ccccc32)C2CCCN21
InChIInChI=1S/C29H23ClFN3O3/c1-15-13-19-23(20(30)14-15)33-27(37)29(19)25(24(35)16-8-10-17(31)11-9-16)28(22-7-4-12-34(22)29)18-5-2-3-6-21(18)32-26(28)36/h2-3,5-6,8-11,13-14,22,25H,4,7,12H2,1H3,(H,32,36)(H,33,37)
InChIKeyNMHQKIDTOFABHM-UHFFFAOYSA-N
XLogP4.80
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.97
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 4890676?
The IUPAC name of CID 4890676 (CID 4890676) is not available.
What is the SMILES notation for CID 4890676?
The canonical SMILES for CID 4890676 is Cc1cc(Cl)c2c(c1)C1(C(=O)N2)C(C(=O)c2ccc(F)cc2)C2(C(=O)Nc3ccccc32)C2CCCN21.
What is the InChIKey of CID 4890676?
The InChIKey is NMHQKIDTOFABHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN3O3/c1-15-13-19-23(20(30)14-15)33-27(37)29(19)25(24(35)16-8-10-17(31)11-9-16)28(22-7-4-12-34(22)29)18-5-2-3-6-21(18)32-26(28)36/h2-3,5-6,8-11,13-14,22,25H,4,7,12H2,1H3,(H,32,36)(H,33,37).
What are the key properties of CID 4890676?
CID 4890676 has a molecular weight of 515.97 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 4890676 is sourced from PubChem (CID 4890676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).