CID 89101793

C16H17BClN5O2 — CID 89101793

IUPAC—
SMILES[B]c1cc2ncn(CC3(C[C@H]4NCCC[C@@H]4O)N=N3)c(=O)c2cc1Cl
InChIInChI=1S/C16H17BClN5O2/c17-10-5-12-9(4-11(10)18)15(25)23(8-20-12)7-16(21-22-16)6-13-14(24)2-1-3-19-13/h4-5,8,13-14,19,24H,1-3,6-7H2/t13-,14+/m1/s1
InChIKeyGFYLVXMDRFNNNH-KGLIPLIRSA-N
MW357.61 g/mol
LogP0.51
Rot. Bonds4

About CID 89101793

CID 89101793 (PubChem CID 89101793) has the molecular formula C16H17BClN5O2 and a molecular weight of 357.61 g/mol.

Molecular Properties

Compound NameCID 89101793
PubChem CID89101793
Molecular FormulaC16H17BClN5O2
Molecular Weight357.61 g/mol
Exact Mass357.12
IUPAC Name—
SMILES[B]c1cc2ncn(CC3(C[C@H]4NCCC[C@@H]4O)N=N3)c(=O)c2cc1Cl
InChIInChI=1S/C16H17BClN5O2/c17-10-5-12-9(4-11(10)18)15(25)23(8-20-12)7-16(21-22-16)6-13-14(24)2-1-3-19-13/h4-5,8,13-14,19,24H,1-3,6-7H2/t13-,14+/m1/s1
InChIKeyGFYLVXMDRFNNNH-KGLIPLIRSA-N
XLogP0.51
TPSA91.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.61
LogP ≤ 50.51
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

7-bromo-6-chloro-3-[[2-[[(2R,3S)-3-hydroxypiperidin-2-yl]methyl]-1,3-dioxolan-2-yl]methyl]quinazolin-4-one
CID 46185131
CID 89101792
CID 89101792
7-bromo-6-chloro-3-[3-[(2R,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2S,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 159308608
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 169441110
7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one
CID 54772245
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrochloride
CID 169441109
7-bromo-6-chloro-3-[2-[(3-hydroxypiperidin-2-yl)methyl]prop-2-enyl]quinazolin-4-one
CID 46184866
6-chloro-3-[(2S)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]-7-methylquinazolin-4-one;hydrochloride
CID 159583169
7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one;3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one
CID 158153150
6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]-7-pyridin-4-ylquinazolin-4-one
CID 58482362
6,7,8-trichloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 58482464
7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 46185640

Frequently Asked Questions

What is the IUPAC name of CID 89101793?
The IUPAC name of CID 89101793 (CID 89101793) is not available.
What is the SMILES notation for CID 89101793?
The canonical SMILES for CID 89101793 is [B]c1cc2ncn(CC3(C[C@H]4NCCC[C@@H]4O)N=N3)c(=O)c2cc1Cl.
What is the InChIKey of CID 89101793?
The InChIKey is GFYLVXMDRFNNNH-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H17BClN5O2/c17-10-5-12-9(4-11(10)18)15(25)23(8-20-12)7-16(21-22-16)6-13-14(24)2-1-3-19-13/h4-5,8,13-14,19,24H,1-3,6-7H2/t13-,14+/m1/s1.
What are the key properties of CID 89101793?
CID 89101793 has a molecular weight of 357.61 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89101793 is sourced from PubChem (CID 89101793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).