CID 72708503

C35H35F2N3O3 — CID 72708503

IUPAC—
SMILESCN1C[C@@H](c2ccc(F)cc2)[C@@]2(CCC/C(=C\c3ccc(F)cc3)C2=O)[C@@]12C(=O)N(CN1CCOCC1)c1ccccc12
InChIInChI=1S/C35H35F2N3O3/c1-38-22-30(25-10-14-28(37)15-11-25)34(16-4-5-26(32(34)41)21-24-8-12-27(36)13-9-24)35(38)29-6-2-3-7-31(29)40(33(35)42)23-39-17-19-43-20-18-39/h2-3,6-15,21,30H,4-5,16-20,22-23H2,1H3/b26-21+/t30-,34+,35+/m0/s1
InChIKeyKSVXPIOPUNEVMI-OOSMWCOGSA-N
MW583.68 g/mol
LogP5.35
Rot. Bonds4

About CID 72708503

CID 72708503 (PubChem CID 72708503) has the molecular formula C35H35F2N3O3 and a molecular weight of 583.68 g/mol.

Molecular Properties

Compound NameCID 72708503
PubChem CID72708503
Molecular FormulaC35H35F2N3O3
Molecular Weight583.68 g/mol
Exact Mass583.26
IUPAC Name—
SMILESCN1C[C@@H](c2ccc(F)cc2)[C@@]2(CCC/C(=C\c3ccc(F)cc3)C2=O)[C@@]12C(=O)N(CN1CCOCC1)c1ccccc12
InChIInChI=1S/C35H35F2N3O3/c1-38-22-30(25-10-14-28(37)15-11-25)34(16-4-5-26(32(34)41)21-24-8-12-27(36)13-9-24)35(38)29-6-2-3-7-31(29)40(33(35)42)23-39-17-19-43-20-18-39/h2-3,6-15,21,30H,4-5,16-20,22-23H2,1H3/b26-21+/t30-,34+,35+/m0/s1
InChIKeyKSVXPIOPUNEVMI-OOSMWCOGSA-N
XLogP5.35
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.68
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 72708503?
The IUPAC name of CID 72708503 (CID 72708503) is not available.
What is the SMILES notation for CID 72708503?
The canonical SMILES for CID 72708503 is CN1C[C@@H](c2ccc(F)cc2)[C@@]2(CCC/C(=C\c3ccc(F)cc3)C2=O)[C@@]12C(=O)N(CN1CCOCC1)c1ccccc12.
What is the InChIKey of CID 72708503?
The InChIKey is KSVXPIOPUNEVMI-OOSMWCOGSA-N. The full InChI is InChI=1S/C35H35F2N3O3/c1-38-22-30(25-10-14-28(37)15-11-25)34(16-4-5-26(32(34)41)21-24-8-12-27(36)13-9-24)35(38)29-6-2-3-7-31(29)40(33(35)42)23-39-17-19-43-20-18-39/h2-3,6-15,21,30H,4-5,16-20,22-23H2,1H3/b26-21+/t30-,34+,35+/m0/s1.
What are the key properties of CID 72708503?
CID 72708503 has a molecular weight of 583.68 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72708503 is sourced from PubChem (CID 72708503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).