SCHEMBL13275462

C30H33Cl2FN4O5 — CID 86672595

IUPAC—

SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(=O)O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21

InChIInChI=1S/C30H33Cl2FN4O5/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)36-27(30)41)21(17-7-12-34-24(32)22(17)33)23(37-29)25(38)35-16-4-6-20(26(39)40)42-14-16/h3,5,7,12-13,16,20-21,23,37H,4,6,8-11,14H2,1-2H3,(H,35,38)(H,36,41)(H,39,40)/t16-,20+,21+,23-,30-/m1/s1

InChIKeyCAPUATIIOADVBI-QISPRATLSA-N

MW619.52 g/mol

LogP4.56

Rot. Bonds4

About SCHEMBL13275462

SCHEMBL13275462 (PubChem CID 86672595) has the molecular formula C30H33Cl2FN4O5 and a molecular weight of 619.52 g/mol.

Molecular Properties

Compound Name	SCHEMBL13275462
PubChem CID	86672595
Molecular Formula	C30H33Cl2FN4O5
Molecular Weight	619.52 g/mol
Exact Mass	618.18
IUPAC Name	—
SMILES	CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(=O)O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChI	InChI=1S/C30H33Cl2FN4O5/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)36-27(30)41)21(17-7-12-34-24(32)22(17)33)23(37-29)25(38)35-16-4-6-20(26(39)40)42-14-16/h3,5,7,12-13,16,20-21,23,37H,4,6,8-11,14H2,1-2H3,(H,35,38)(H,36,41)(H,39,40)/t16-,20+,21+,23-,30-/m1/s1
InChIKey	CAPUATIIOADVBI-QISPRATLSA-N
XLogP	4.56
TPSA	129.65 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	4
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.52
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of SCHEMBL13275462?

The IUPAC name of SCHEMBL13275462 (CID 86672595) is not available.

What is the SMILES notation for SCHEMBL13275462?

The canonical SMILES for SCHEMBL13275462 is CC1(C)CCC2(CC1)N[C@@H](C(=O)N[C@@H]1CC[C@@H](C(=O)O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.

What is the InChIKey of SCHEMBL13275462?

The InChIKey is CAPUATIIOADVBI-QISPRATLSA-N. The full InChI is InChI=1S/C30H33Cl2FN4O5/c1-28(2)8-10-29(11-9-28)30(18-5-3-15(31)13-19(18)36-27(30)41)21(17-7-12-34-24(32)22(17)33)23(37-29)25(38)35-16-4-6-20(26(39)40)42-14-16/h3,5,7,12-13,16,20-21,23,37H,4,6,8-11,14H2,1-2H3,(H,35,38)(H,36,41)(H,39,40)/t16-,20+,21+,23-,30-/m1/s1.

What are the key properties of SCHEMBL13275462?

SCHEMBL13275462 has a molecular weight of 619.52 g/mol, XLogP of 4.56, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for SCHEMBL13275462 is sourced from PubChem (CID 86672595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).