CID 88931761

C30H34Cl2FN5O4 — CID 88931761

IUPAC—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)NC1CC[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+/m0/s1
InChIKeyRYAYYVTWKAOAJF-ZOJNUDGDSA-N
MW618.54 g/mol
LogP3.96
Rot. Bonds4

About CID 88931761

CID 88931761 (PubChem CID 88931761) has the molecular formula C30H34Cl2FN5O4 and a molecular weight of 618.54 g/mol.

Molecular Properties

Compound NameCID 88931761
PubChem CID88931761
Molecular FormulaC30H34Cl2FN5O4
Molecular Weight618.54 g/mol
Exact Mass617.20
IUPAC Name—
SMILESCC1(C)CCC2(CC1)N[C@@H](C(=O)NC1CC[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+/m0/s1
InChIKeyRYAYYVTWKAOAJF-ZOJNUDGDSA-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 CID 88931761?
The IUPAC name of CID 88931761 (CID 88931761) is not available.
What is the SMILES notation for CID 88931761?
The canonical SMILES for CID 88931761 is CC1(C)CCC2(CC1)N[C@@H](C(=O)NC1CC[C@@H](C(N)=O)OC1)[C@H](c1ccnc(Cl)c1F)[C@]21C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of CID 88931761?
The InChIKey is RYAYYVTWKAOAJF-ZOJNUDGDSA-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+/m0/s1.
What are the key properties of CID 88931761?
CID 88931761 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 CID 88931761 is sourced from PubChem (CID 88931761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).