CID 174185097

C21H16B3N5O3 — CID 174185097

IUPAC—
SMILES[B]C([B])([B])Nc1ncc(-c2nc3c(OC)cccc3o2)c2cc(NC(=O)C3CC3)ncc12
InChIInChI=1S/C21H16B3N5O3/c1-31-14-3-2-4-15-17(14)28-20(32-15)13-9-26-18(29-21(22,23)24)12-8-25-16(7-11(12)13)27-19(30)10-5-6-10/h2-4,7-10H,5-6H2,1H3,(H,26,29)(H,25,27,30)
InChIKeyBXBAWYZSRWMRLJ-UHFFFAOYSA-N
MW418.83 g/mol
LogP2.32
Rot. Bonds6

About CID 174185097

CID 174185097 (PubChem CID 174185097) has the molecular formula C21H16B3N5O3 and a molecular weight of 418.83 g/mol.

Molecular Properties

Compound NameCID 174185097
PubChem CID174185097
Molecular FormulaC21H16B3N5O3
Molecular Weight418.83 g/mol
Exact Mass419.15
IUPAC Name—
SMILES[B]C([B])([B])Nc1ncc(-c2nc3c(OC)cccc3o2)c2cc(NC(=O)C3CC3)ncc12
InChIInChI=1S/C21H16B3N5O3/c1-31-14-3-2-4-15-17(14)28-20(32-15)13-9-26-18(29-21(22,23)24)12-8-25-16(7-11(12)13)27-19(30)10-5-6-10/h2-4,7-10H,5-6H2,1H3,(H,26,29)(H,25,27,30)
InChIKeyBXBAWYZSRWMRLJ-UHFFFAOYSA-N
XLogP2.32
TPSA102.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.83
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[8-(ethylamino)-5-(5-methoxy-1,3-benzoxazol-2-yl)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 170626515
N-[5-(5-amino-1,3-benzoxazol-2-yl)-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 170626703
N-[5-[5-(2-methoxyethoxy)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 170626779
2-[6-(cyclopropanecarbonylamino)-1-(methylamino)-2,7-naphthyridin-4-yl]-N-(cyclopropylmethyl)-1,3-benzoxazole-5-carboxamide
CID 170677758
CID 174185094
CID 174185094
N-[5-(5-bromo-1,3-benzoxazol-2-yl)-8-(trideuteriomethylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 170627187
N-[8-(methylamino)-5-(5-phenyl-1,3-oxazol-2-yl)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 170626556
N-[5-[5-[(2R)-1-methoxypropan-2-yl]oxy-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 170627056
N-[5-[5-[(2S)-2-methoxypropoxy]-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 170627057
N-[5-[5-(3-methoxypyrrolidin-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 174204243
N-[5-[5-(3-methoxyazetidin-1-yl)-1,3-benzoxazol-2-yl]-8-(trideuteriomethylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 170627093
N-[5-[5-(6-methoxy-4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazol-2-yl]-8-(methylamino)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 174182679

Frequently Asked Questions

What is the IUPAC name of CID 174185097?
The IUPAC name of CID 174185097 (CID 174185097) is not available.
What is the SMILES notation for CID 174185097?
The canonical SMILES for CID 174185097 is [B]C([B])([B])Nc1ncc(-c2nc3c(OC)cccc3o2)c2cc(NC(=O)C3CC3)ncc12.
What is the InChIKey of CID 174185097?
The InChIKey is BXBAWYZSRWMRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16B3N5O3/c1-31-14-3-2-4-15-17(14)28-20(32-15)13-9-26-18(29-21(22,23)24)12-8-25-16(7-11(12)13)27-19(30)10-5-6-10/h2-4,7-10H,5-6H2,1H3,(H,26,29)(H,25,27,30).
What are the key properties of CID 174185097?
CID 174185097 has a molecular weight of 418.83 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174185097 is sourced from PubChem (CID 174185097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).