CID 156819180

C29H28FIN5O3- — CID 156819180

IUPAC—
SMILESC[C@@]1(F)COCc2ccc(C(=O)NCC3=C[I-]C=c4ccc(-c5ccnc(N6CCOCC6)n5)nc4=C3)cc21
InChIInChI=1S/C29H28FIN5O3/c1-29(30)18-39-17-22-3-2-20(13-23(22)29)27(37)33-16-19-12-26-21(15-31-14-19)4-5-24(34-26)25-6-7-32-28(35-25)36-8-10-38-11-9-36/h2-7,12-15H,8-11,16-18H2,1H3,(H,33,37)/q-1/t29-/m1/s1
InChIKeyFHISQWGXCVOEEQ-GDLZYMKVSA-N
MW640.48 g/mol
LogP-0.97
Rot. Bonds5

About CID 156819180

CID 156819180 (PubChem CID 156819180) has the molecular formula C29H28FIN5O3- and a molecular weight of 640.48 g/mol.

Molecular Properties

Compound NameCID 156819180
PubChem CID156819180
Molecular FormulaC29H28FIN5O3-
Molecular Weight640.48 g/mol
Exact Mass640.12
IUPAC Name—
SMILESC[C@@]1(F)COCc2ccc(C(=O)NCC3=C[I-]C=c4ccc(-c5ccnc(N6CCOCC6)n5)nc4=C3)cc21
InChIInChI=1S/C29H28FIN5O3/c1-29(30)18-39-17-22-3-2-20(13-23(22)29)27(37)33-16-19-12-26-21(15-31-14-19)4-5-24(34-26)25-6-7-32-28(35-25)36-8-10-38-11-9-36/h2-7,12-15H,8-11,16-18H2,1H3,(H,33,37)/q-1/t29-/m1/s1
InChIKeyFHISQWGXCVOEEQ-GDLZYMKVSA-N
XLogP-0.97
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.48
LogP ≤ 5-0.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 156819180?
The IUPAC name of CID 156819180 (CID 156819180) is not available.
What is the SMILES notation for CID 156819180?
The canonical SMILES for CID 156819180 is C[C@@]1(F)COCc2ccc(C(=O)NCC3=C[I-]C=c4ccc(-c5ccnc(N6CCOCC6)n5)nc4=C3)cc21.
What is the InChIKey of CID 156819180?
The InChIKey is FHISQWGXCVOEEQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H28FIN5O3/c1-29(30)18-39-17-22-3-2-20(13-23(22)29)27(37)33-16-19-12-26-21(15-31-14-19)4-5-24(34-26)25-6-7-32-28(35-25)36-8-10-38-11-9-36/h2-7,12-15H,8-11,16-18H2,1H3,(H,33,37)/q-1/t29-/m1/s1.
What are the key properties of CID 156819180?
CID 156819180 has a molecular weight of 640.48 g/mol, XLogP of -0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156819180 is sourced from PubChem (CID 156819180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).