Milademetan

C30H34Cl2FN5O4 — CID 73297272

IUPAC—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C30H34Cl2FN5O4/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41)/t16-,20+,21+,23-,30-/m1/s1
InChIKeyRYAYYVTWKAOAJF-QISPRATLSA-N
MW618.54 g/mol
LogP3.96
Rot. Bonds4

About Milademetan

Milademetan (PubChem CID 73297272) has the molecular formula C30H34Cl2FN5O4 and a molecular weight of 618.54 g/mol.

Molecular Properties

Compound NameMilademetan
PubChem CID73297272
Molecular FormulaC30H34Cl2FN5O4
Molecular Weight618.54 g/mol
Exact Mass617.20
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C30H34Cl2FN5O4/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41)/t16-,20+,21+,23-,30-/m1/s1
InChIKeyRYAYYVTWKAOAJF-QISPRATLSA-N
XLogP3.96
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.54
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Milademetan?
The IUPAC name of Milademetan (CID 73297272) is not available.
What is the SMILES notation for Milademetan?
The canonical SMILES for Milademetan is CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of Milademetan?
The InChIKey is RYAYYVTWKAOAJF-QISPRATLSA-N. The full InChI is InChI=1S/C30H34Cl2FN5O4/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)37-27(30)41)21(17-7-12-35-24(32)22(17)33)23(38-29)26(40)36-16-4-6-20(25(34)39)42-14-16/h3,5,7,12-13,16,20-21,23,38H,4,6,8-11,14H2,1-2H3,(H2,34,39)(H,36,40)(H,37,41)/t16-,20+,21+,23-,30-/m1/s1.
What are the key properties of Milademetan?
Milademetan has a molecular weight of 618.54 g/mol, XLogP of 3.96, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Milademetan is sourced from PubChem (CID 73297272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).