CID 170791916

C28H28B5FN8O3 — CID 170791916

IUPAC—
SMILES[B]C([B])([B])C([B])([B])n1ncc2c1-c1cnc(NCOC(=O)C(N)C(C)C)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)nc1C2
InChIInChI=1S/C28H28B5FN8O3/c1-13(2)22(35)26(43)44-12-37-25-21-8-16(10-36-25)24-15(11-38-42(24)28(32,33)27(29,30)31)7-20-23(40-41(4)39-20)18-6-5-17(34)9-19(18)14(3)45-21/h5-6,8-11,13-14,22H,7,12,35H2,1-4H3,(H,36,37)/t14-,22?/m1/s1
InChIKeyPSWCRPMVDVBSNM-HNNQXCQYSA-N
MW597.64 g/mol
LogP1.35
Rot. Bonds7

About CID 170791916

CID 170791916 (PubChem CID 170791916) has the molecular formula C28H28B5FN8O3 and a molecular weight of 597.64 g/mol.

Molecular Properties

Compound NameCID 170791916
PubChem CID170791916
Molecular FormulaC28H28B5FN8O3
Molecular Weight597.64 g/mol
Exact Mass598.27
IUPAC Name—
SMILES[B]C([B])([B])C([B])([B])n1ncc2c1-c1cnc(NCOC(=O)C(N)C(C)C)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)nc1C2
InChIInChI=1S/C28H28B5FN8O3/c1-13(2)22(35)26(43)44-12-37-25-21-8-16(10-36-25)24-15(11-38-42(24)28(32,33)27(29,30)31)7-20-23(40-41(4)39-20)18-6-5-17(34)9-19(18)14(3)45-21/h5-6,8-11,13-14,22H,7,12,35H2,1-4H3,(H,36,37)/t14-,22?/m1/s1
InChIKeyPSWCRPMVDVBSNM-HNNQXCQYSA-N
XLogP1.35
TPSA135.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.64
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 170791916?
The IUPAC name of CID 170791916 (CID 170791916) is not available.
What is the SMILES notation for CID 170791916?
The canonical SMILES for CID 170791916 is [B]C([B])([B])C([B])([B])n1ncc2c1-c1cnc(NCOC(=O)C(N)C(C)C)c(c1)O[C@H](C)c1cc(F)ccc1-c1nn(C)nc1C2.
What is the InChIKey of CID 170791916?
The InChIKey is PSWCRPMVDVBSNM-HNNQXCQYSA-N. The full InChI is InChI=1S/C28H28B5FN8O3/c1-13(2)22(35)26(43)44-12-37-25-21-8-16(10-36-25)24-15(11-38-42(24)28(32,33)27(29,30)31)7-20-23(40-41(4)39-20)18-6-5-17(34)9-19(18)14(3)45-21/h5-6,8-11,13-14,22H,7,12,35H2,1-4H3,(H,36,37)/t14-,22?/m1/s1.
What are the key properties of CID 170791916?
CID 170791916 has a molecular weight of 597.64 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170791916 is sourced from PubChem (CID 170791916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).