CID 170754218

C21H17B3N4O3 — CID 170754218

IUPAC—
SMILES[B]C([B])([B])n1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CNC4)cc3)cc21
InChIInChI=1S/C21H17B3N4O3/c22-21(23,24)28-17-8-14(5-6-18(17)31-20(28)30)13-3-1-12(2-4-13)7-16(9-25)27-19(29)15-10-26-11-15/h1-6,8,15-16,26H,7,10-11H2,(H,27,29)
InChIKeyMTMPIVWFOPIGPH-UHFFFAOYSA-N
MW405.83 g/mol
LogP0.11
Rot. Bonds6

About CID 170754218

CID 170754218 (PubChem CID 170754218) has the molecular formula C21H17B3N4O3 and a molecular weight of 405.83 g/mol.

Molecular Properties

Compound NameCID 170754218
PubChem CID170754218
Molecular FormulaC21H17B3N4O3
Molecular Weight405.83 g/mol
Exact Mass406.16
IUPAC Name—
SMILES[B]C([B])([B])n1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CNC4)cc3)cc21
InChIInChI=1S/C21H17B3N4O3/c22-21(23,24)28-17-8-14(5-6-18(17)31-20(28)30)13-3-1-12(2-4-13)7-16(9-25)27-19(29)15-10-26-11-15/h1-6,8,15-16,26H,7,10-11H2,(H,27,29)
InChIKeyMTMPIVWFOPIGPH-UHFFFAOYSA-N
XLogP0.11
TPSA100.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-cyano-2-[4-[2-oxo-3-(2-propoxyethyl)-1,3-benzoxazol-5-yl]phenyl]ethyl]azetidine-3-carboxamide
CID 177200709
CID 170754659
CID 170754659
N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]cyclohexanecarboxamide
CID 170754468
N-[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]azetidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 175985983
(2S,6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-1,4-oxazepane-2-carboxamide
CID 170754348
N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 123465614
3-amino-N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]piperidine-4-carboxamide
CID 170754401
3-amino-N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-4-hydroxycyclopentane-1-carboxamide
CID 170754272
(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6,6-dimethyl-1,4-oxazepane-2-carboxamide
CID 170031046
N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-6-hydroxy-6-(trifluoromethyl)-1,4-oxazepane-2-carboxamide
CID 176825619
(2S)-N-[(1S)-1-cyano-2-[4-[3-(cyclopropylmethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazepane-2-carboxamide
CID 118253827
(6S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-5-oxa-8-azaspiro[2.6]nonane-6-carboxamide
CID 163209500

Frequently Asked Questions

What is the IUPAC name of CID 170754218?
The IUPAC name of CID 170754218 (CID 170754218) is not available.
What is the SMILES notation for CID 170754218?
The canonical SMILES for CID 170754218 is [B]C([B])([B])n1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CNC4)cc3)cc21.
What is the InChIKey of CID 170754218?
The InChIKey is MTMPIVWFOPIGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17B3N4O3/c22-21(23,24)28-17-8-14(5-6-18(17)31-20(28)30)13-3-1-12(2-4-13)7-16(9-25)27-19(29)15-10-26-11-15/h1-6,8,15-16,26H,7,10-11H2,(H,27,29).
What are the key properties of CID 170754218?
CID 170754218 has a molecular weight of 405.83 g/mol, XLogP of 0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170754218 is sourced from PubChem (CID 170754218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).