tert-butyl N-[3-fluoro-2-[hydroxy(pyrido[1,2-a]benzimidazol-8-yl)methyl]prop-2-enyl]carbamate

C20H22FN3O3 — CID 175408490

IUPACtert-butyl N-[3-fluoro-2-[hydroxy(pyrido[1,2-a]benzimidazol-8-yl)methyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=CF)C(O)c1ccc2nc3ccccn3c2c1
InChIInChI=1S/C20H22FN3O3/c1-20(2,3)27-19(26)22-12-14(11-21)18(25)13-7-8-15-16(10-13)24-9-5-4-6-17(24)23-15/h4-11,18,25H,12H2,1-3H3,(H,22,26)
InChIKeyMWXCGDUEISWGSP-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.90
Rot. Bonds4

About tert-butyl N-[3-fluoro-2-[hydroxy(pyrido[1,2-a]benzimidazol-8-yl)methyl]prop-2-enyl]carbamate

tert-butyl N-[3-fluoro-2-[hydroxy(pyrido[1,2-a]benzimidazol-8-yl)methyl]prop-2-enyl]carbamate (PubChem CID 175408490) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is tert-butyl N-[3-fluoro-2-[hydroxy(pyrido[1,2-a]benzimidazol-8-yl)methyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-fluoro-2-[hydroxy(pyrido[1,2-a]benzimidazol-8-yl)methyl]prop-2-enyl]carbamate
PubChem CID175408490
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Nametert-butyl N-[3-fluoro-2-[hydroxy(pyrido[1,2-a]benzimidazol-8-yl)methyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=CF)C(O)c1ccc2nc3ccccn3c2c1
InChIInChI=1S/C20H22FN3O3/c1-20(2,3)27-19(26)22-12-14(11-21)18(25)13-7-8-15-16(10-13)24-9-5-4-6-17(24)23-15/h4-11,18,25H,12H2,1-3H3,(H,22,26)
InChIKeyMWXCGDUEISWGSP-UHFFFAOYSA-N
XLogP3.90
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-fluoro-2-[hydroxy-(4-oxo-3H-quinazolin-6-yl)methyl]prop-2-enyl]carbamate
CID 175408459
tert-butyl N-[(Z)-3-fluoro-2-[hydroxy-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)methyl]prop-2-enyl]carbamate
CID 155339185
tert-butyl N-[(E)-3-fluoro-2-[hydroxy-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methyl]prop-2-enyl]carbamate
CID 175089136
tert-butyl N-[(Z)-3-fluoro-2-[hydroxy-(2-oxo-3,4,5,6-tetrahydro-1H-1-benzazocin-8-yl)methyl]prop-2-enyl]carbamate
CID 175398834
tert-butyl N-[(3-methylimidazo[1,2-a]pyridin-2-yl)methyl]carbamate
CID 175381261
tert-butyl N-[(2Z)-2-(fluoromethylidene)-3-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]carbamate
CID 66982753
tert-butyl N-[(E)-2-imidazo[1,2-a]pyridin-2-ylpent-2-enyl]carbamate
CID 155191227
tert-butyl N-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]methyl]carbamate
CID 139028210
tert-butyl N-[2-[imidazo[1,2-a]pyridin-3-ylmethyl(methyl)amino]propyl]carbamate
CID 71852509
tert-butyl N-(2-naphthalen-2-yl-3-oxopropyl)carbamate
CID 87951534
tert-butyl N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamate
CID 12000312
(E)-3-fluoro-2-(pyrido[1,2-a]benzimidazol-8-yloxymethyl)prop-2-en-1-amine;hydrochloride
CID 175408426

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-fluoro-2-[hydroxy(pyrido[1,2-a]benzimidazol-8-yl)methyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-fluoro-2-[hydroxy(pyrido[1,2-a]benzimidazol-8-yl)methyl]prop-2-enyl]carbamate (CID 175408490) is tert-butyl N-[3-fluoro-2-[hydroxy(pyrido[1,2-a]benzimidazol-8-yl)methyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-fluoro-2-[hydroxy(pyrido[1,2-a]benzimidazol-8-yl)methyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-fluoro-2-[hydroxy(pyrido[1,2-a]benzimidazol-8-yl)methyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=CF)C(O)c1ccc2nc3ccccn3c2c1.
What is the InChIKey of tert-butyl N-[3-fluoro-2-[hydroxy(pyrido[1,2-a]benzimidazol-8-yl)methyl]prop-2-enyl]carbamate?
The InChIKey is MWXCGDUEISWGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-20(2,3)27-19(26)22-12-14(11-21)18(25)13-7-8-15-16(10-13)24-9-5-4-6-17(24)23-15/h4-11,18,25H,12H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl N-[3-fluoro-2-[hydroxy(pyrido[1,2-a]benzimidazol-8-yl)methyl]prop-2-enyl]carbamate?
tert-butyl N-[3-fluoro-2-[hydroxy(pyrido[1,2-a]benzimidazol-8-yl)methyl]prop-2-enyl]carbamate has a molecular weight of 371.41 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-fluoro-2-[hydroxy(pyrido[1,2-a]benzimidazol-8-yl)methyl]prop-2-enyl]carbamate is sourced from PubChem (CID 175408490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).