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BHFAKXZGAQRIPX-INIZCTEOSA-N

C18H17N3O2 — CID 51029940

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(4S)-3-(3H-benzimidazol-5-yl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(c2ccc3nc[nH]c3c2)[C@H]1c1ccccc1
InChIInChI=1S/C18H17N3O2/c1-18(2)16(12-6-4-3-5-7-12)21(17(22)23-18)13-8-9-14-15(10-13)20-11-19-14/h3-11,16H,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyBHFAKXZGAQRIPX-INIZCTEOSA-N
MW307.35 g/mol
LogP4.04
Rot. Bonds2

About BHFAKXZGAQRIPX-INIZCTEOSA-N

BHFAKXZGAQRIPX-INIZCTEOSA-N (PubChem CID 51029940) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is (4S)-3-(3H-benzimidazol-5-yl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound NameBHFAKXZGAQRIPX-INIZCTEOSA-N
PubChem CID51029940
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name(4S)-3-(3H-benzimidazol-5-yl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(c2ccc3nc[nH]c3c2)[C@H]1c1ccccc1
InChIInChI=1S/C18H17N3O2/c1-18(2)16(12-6-4-3-5-7-12)21(17(22)23-18)13-8-9-14-15(10-13)20-11-19-14/h3-11,16H,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyBHFAKXZGAQRIPX-INIZCTEOSA-N
XLogP4.04
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of BHFAKXZGAQRIPX-INIZCTEOSA-N?
The IUPAC name of BHFAKXZGAQRIPX-INIZCTEOSA-N (CID 51029940) is (4S)-3-(3H-benzimidazol-5-yl)-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for BHFAKXZGAQRIPX-INIZCTEOSA-N?
The canonical SMILES for BHFAKXZGAQRIPX-INIZCTEOSA-N is CC1(C)OC(=O)N(c2ccc3nc[nH]c3c2)[C@H]1c1ccccc1.
What is the InChIKey of BHFAKXZGAQRIPX-INIZCTEOSA-N?
The InChIKey is BHFAKXZGAQRIPX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-18(2)16(12-6-4-3-5-7-12)21(17(22)23-18)13-8-9-14-15(10-13)20-11-19-14/h3-11,16H,1-2H3,(H,19,20)/t16-/m0/s1.
What are the key properties of BHFAKXZGAQRIPX-INIZCTEOSA-N?
BHFAKXZGAQRIPX-INIZCTEOSA-N has a molecular weight of 307.35 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for BHFAKXZGAQRIPX-INIZCTEOSA-N is sourced from PubChem (CID 51029940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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