(2S)-2-[(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

C15H16ClN5O3 — CID 122460942

IUPAC(2S)-2-[(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(CN2CCc3nc(Cl)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C15H16ClN5O3/c1-15(9-20-7-13(21(22)23)18-14(20)24-15)8-19-5-4-11-10(6-19)2-3-12(16)17-11/h2-3,7H,4-6,8-9H2,1H3/t15-/m0/s1
InChIKeyBFUBVHAQMSXPIB-HNNXBMFYSA-N
MW349.78 g/mol
LogP2.05
Rot. Bonds3

About (2S)-2-[(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole

(2S)-2-[(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 122460942) has the molecular formula C15H16ClN5O3 and a molecular weight of 349.78 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID122460942
Molecular FormulaC15H16ClN5O3
Molecular Weight349.78 g/mol
Exact Mass349.09
IUPAC Name(2S)-2-[(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(CN2CCc3nc(Cl)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C15H16ClN5O3/c1-15(9-20-7-13(21(22)23)18-14(20)24-15)8-19-5-4-11-10(6-19)2-3-12(16)17-11/h2-3,7H,4-6,8-9H2,1H3/t15-/m0/s1
InChIKeyBFUBVHAQMSXPIB-HNNXBMFYSA-N
XLogP2.05
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The IUPAC name of (2S)-2-[(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole (CID 122460942) is (2S)-2-[(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for (2S)-2-[(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for (2S)-2-[(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is C[C@]1(CN2CCc3nc(Cl)ccc3C2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of (2S)-2-[(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is BFUBVHAQMSXPIB-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H16ClN5O3/c1-15(9-20-7-13(21(22)23)18-14(20)24-15)8-19-5-4-11-10(6-19)2-3-12(16)17-11/h2-3,7H,4-6,8-9H2,1H3/t15-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole?
(2S)-2-[(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 349.78 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)methyl]-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 122460942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).