CID 134289670

C30H37Cl2FN8O2 — CID 134289670

IUPAC—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)NC1CCN(/C(N)=N/N)CC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C30H37Cl2FN8O2/c1-28(2)8-10-29(11-9-28)30(19-4-3-16(31)15-20(19)38-26(30)43)21(18-5-12-36-24(32)22(18)33)23(39-29)25(42)37-17-6-13-41(14-7-17)27(34)40-35/h3-5,12,15,17,21,23,39H,6-11,13-14,35H2,1-2H3,(H2,34,40)(H,37,42)(H,38,43)/t21-,23+,30+/m0/s1
InChIKeyZNWLOLZQOCQRQF-YXACEECVSA-N
MW631.58 g/mol
LogP3.58
Rot. Bonds3

About CID 134289670

CID 134289670 (PubChem CID 134289670) has the molecular formula C30H37Cl2FN8O2 and a molecular weight of 631.58 g/mol.

Molecular Properties

Compound NameCID 134289670
PubChem CID134289670
Molecular FormulaC30H37Cl2FN8O2
Molecular Weight631.58 g/mol
Exact Mass630.24
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)NC1CCN(/C(N)=N/N)CC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C30H37Cl2FN8O2/c1-28(2)8-10-29(11-9-28)30(19-4-3-16(31)15-20(19)38-26(30)43)21(18-5-12-36-24(32)22(18)33)23(39-29)25(42)37-17-6-13-41(14-7-17)27(34)40-35/h3-5,12,15,17,21,23,39H,6-11,13-14,35H2,1-2H3,(H2,34,40)(H,37,42)(H,38,43)/t21-,23+,30+/m0/s1
InChIKeyZNWLOLZQOCQRQF-YXACEECVSA-N
XLogP3.58
TPSA150.76 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.58
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 134289670?
The IUPAC name of CID 134289670 (CID 134289670) is not available.
What is the SMILES notation for CID 134289670?
The canonical SMILES for CID 134289670 is CC1(C)CCC2(CC1)N[C@@H](C(=O)NC1CCN(/C(N)=N/N)CC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of CID 134289670?
The InChIKey is ZNWLOLZQOCQRQF-YXACEECVSA-N. The full InChI is InChI=1S/C30H37Cl2FN8O2/c1-28(2)8-10-29(11-9-28)30(19-4-3-16(31)15-20(19)38-26(30)43)21(18-5-12-36-24(32)22(18)33)23(39-29)25(42)37-17-6-13-41(14-7-17)27(34)40-35/h3-5,12,15,17,21,23,39H,6-11,13-14,35H2,1-2H3,(H2,34,40)(H,37,42)(H,38,43)/t21-,23+,30+/m0/s1.
What are the key properties of CID 134289670?
CID 134289670 has a molecular weight of 631.58 g/mol, XLogP of 3.58, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134289670 is sourced from PubChem (CID 134289670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).