tert-butyl N-[1-(7-chloro-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]carbamate

C20H21ClFN3O2 — CID 77456126

IUPACtert-butyl N-[1-(7-chloro-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2ccc(F)c(Cl)c2n1-c1ccccc1
InChIInChI=1S/C20H21ClFN3O2/c1-12(23-19(26)27-20(2,3)4)18-24-15-11-10-14(22)16(21)17(15)25(18)13-8-6-5-7-9-13/h5-12H,1-4H3,(H,23,26)
InChIKeyLCOVCBZHLNBMIB-UHFFFAOYSA-N
MW389.86 g/mol
LogP5.40
Rot. Bonds3

About tert-butyl N-[1-(7-chloro-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]carbamate

tert-butyl N-[1-(7-chloro-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]carbamate (PubChem CID 77456126) has the molecular formula C20H21ClFN3O2 and a molecular weight of 389.86 g/mol. Its IUPAC name is tert-butyl N-[1-(7-chloro-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(7-chloro-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]carbamate
PubChem CID77456126
Molecular FormulaC20H21ClFN3O2
Molecular Weight389.86 g/mol
Exact Mass389.13
IUPAC Nametert-butyl N-[1-(7-chloro-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2ccc(F)c(Cl)c2n1-c1ccccc1
InChIInChI=1S/C20H21ClFN3O2/c1-12(23-19(26)27-20(2,3)4)18-24-15-11-10-14(22)16(21)17(15)25(18)13-8-6-5-7-9-13/h5-12H,1-4H3,(H,23,26)
InChIKeyLCOVCBZHLNBMIB-UHFFFAOYSA-N
XLogP5.40
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.86
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
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tert-butyl N-[1-[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
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tert-butyl N-[(1S)-1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
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3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1-phenylpyrazole-5-carboxylic acid
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tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate
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tert-butyl N-[(1S)-1-[5-chloro-3-(5-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
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tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(7-chloro-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(7-chloro-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]carbamate (CID 77456126) is tert-butyl N-[1-(7-chloro-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(7-chloro-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(7-chloro-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1nc2ccc(F)c(Cl)c2n1-c1ccccc1.
What is the InChIKey of tert-butyl N-[1-(7-chloro-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]carbamate?
The InChIKey is LCOVCBZHLNBMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O2/c1-12(23-19(26)27-20(2,3)4)18-24-15-11-10-14(22)16(21)17(15)25(18)13-8-6-5-7-9-13/h5-12H,1-4H3,(H,23,26).
What are the key properties of tert-butyl N-[1-(7-chloro-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]carbamate?
tert-butyl N-[1-(7-chloro-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]carbamate has a molecular weight of 389.86 g/mol, XLogP of 5.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(7-chloro-6-fluoro-1-phenylbenzimidazol-2-yl)ethyl]carbamate is sourced from PubChem (CID 77456126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).