CID 155580036

C26H21B2F2N5O2 — CID 155580036

IUPAC—
SMILES[B]c1ccc2c(c1)CN(CC([B])(C)F)C(=O)c1ncn3c(NCc4c(F)ccc5c4CCO5)ncc-2c13
InChIInChI=1S/C26H21B2F2N5O2/c1-26(28,30)12-34-11-14-8-15(27)2-3-16(14)19-10-32-25(35-13-33-22(23(19)35)24(34)36)31-9-18-17-6-7-37-21(17)5-4-20(18)29/h2-5,8,10,13H,6-7,9,11-12H2,1H3,(H,31,32)
InChIKeyRUDWAVZKYDQGTG-UHFFFAOYSA-N
MW495.11 g/mol
LogP2.69
Rot. Bonds5

About CID 155580036

CID 155580036 (PubChem CID 155580036) has the molecular formula C26H21B2F2N5O2 and a molecular weight of 495.11 g/mol.

Molecular Properties

Compound NameCID 155580036
PubChem CID155580036
Molecular FormulaC26H21B2F2N5O2
Molecular Weight495.11 g/mol
Exact Mass495.18
IUPAC Name—
SMILES[B]c1ccc2c(c1)CN(CC([B])(C)F)C(=O)c1ncn3c(NCc4c(F)ccc5c4CCO5)ncc-2c13
InChIInChI=1S/C26H21B2F2N5O2/c1-26(28,30)12-34-11-14-8-15(27)2-3-16(14)19-10-32-25(35-13-33-22(23(19)35)24(34)36)31-9-18-17-6-7-37-21(17)5-4-20(18)29/h2-5,8,10,13H,6-7,9,11-12H2,1H3,(H,31,32)
InChIKeyRUDWAVZKYDQGTG-UHFFFAOYSA-N
XLogP2.69
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.11
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 155580036?
The IUPAC name of CID 155580036 (CID 155580036) is not available.
What is the SMILES notation for CID 155580036?
The canonical SMILES for CID 155580036 is [B]c1ccc2c(c1)CN(CC([B])(C)F)C(=O)c1ncn3c(NCc4c(F)ccc5c4CCO5)ncc-2c13.
What is the InChIKey of CID 155580036?
The InChIKey is RUDWAVZKYDQGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21B2F2N5O2/c1-26(28,30)12-34-11-14-8-15(27)2-3-16(14)19-10-32-25(35-13-33-22(23(19)35)24(34)36)31-9-18-17-6-7-37-21(17)5-4-20(18)29/h2-5,8,10,13H,6-7,9,11-12H2,1H3,(H,31,32).
What are the key properties of CID 155580036?
CID 155580036 has a molecular weight of 495.11 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155580036 is sourced from PubChem (CID 155580036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).