2-chloroethyl N-[6-(5,8-difluoro-4-hydroxy-3,4-dihydrophthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate

C18H14ClF2N5O3 — CID 170070299

IUPAC2-chloroethyl N-[6-(5,8-difluoro-4-hydroxy-3,4-dihydrophthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESO=C(Nc1nc2ccc(C3=NNC(O)c4c(F)ccc(F)c43)cc2[nH]1)OCCCl
InChIInChI=1S/C18H14ClF2N5O3/c19-5-6-29-18(28)24-17-22-11-4-1-8(7-12(11)23-17)15-13-9(20)2-3-10(21)14(13)16(27)26-25-15/h1-4,7,16,26-27H,5-6H2,(H2,22,23,24,28)
InChIKeyAATNVJLSVRBHSS-UHFFFAOYSA-N
MW421.79 g/mol
LogP2.97
Rot. Bonds4

About 2-chloroethyl N-[6-(5,8-difluoro-4-hydroxy-3,4-dihydrophthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate

2-chloroethyl N-[6-(5,8-difluoro-4-hydroxy-3,4-dihydrophthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 170070299) has the molecular formula C18H14ClF2N5O3 and a molecular weight of 421.79 g/mol. Its IUPAC name is 2-chloroethyl N-[6-(5,8-difluoro-4-hydroxy-3,4-dihydrophthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[6-(5,8-difluoro-4-hydroxy-3,4-dihydrophthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate
PubChem CID170070299
Molecular FormulaC18H14ClF2N5O3
Molecular Weight421.79 g/mol
Exact Mass421.08
IUPAC Name2-chloroethyl N-[6-(5,8-difluoro-4-hydroxy-3,4-dihydrophthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESO=C(Nc1nc2ccc(C3=NNC(O)c4c(F)ccc(F)c43)cc2[nH]1)OCCCl
InChIInChI=1S/C18H14ClF2N5O3/c19-5-6-29-18(28)24-17-22-11-4-1-8(7-12(11)23-17)15-13-9(20)2-3-10(21)14(13)16(27)26-25-15/h1-4,7,16,26-27H,5-6H2,(H2,22,23,24,28)
InChIKeyAATNVJLSVRBHSS-UHFFFAOYSA-N
XLogP2.97
TPSA111.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.79
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[6-(5,8-difluoro-4-hydroxy-3,4-dihydrophthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of 2-chloroethyl N-[6-(5,8-difluoro-4-hydroxy-3,4-dihydrophthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate (CID 170070299) is 2-chloroethyl N-[6-(5,8-difluoro-4-hydroxy-3,4-dihydrophthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[6-(5,8-difluoro-4-hydroxy-3,4-dihydrophthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for 2-chloroethyl N-[6-(5,8-difluoro-4-hydroxy-3,4-dihydrophthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate is O=C(Nc1nc2ccc(C3=NNC(O)c4c(F)ccc(F)c43)cc2[nH]1)OCCCl.
What is the InChIKey of 2-chloroethyl N-[6-(5,8-difluoro-4-hydroxy-3,4-dihydrophthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The InChIKey is AATNVJLSVRBHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2N5O3/c19-5-6-29-18(28)24-17-22-11-4-1-8(7-12(11)23-17)15-13-9(20)2-3-10(21)14(13)16(27)26-25-15/h1-4,7,16,26-27H,5-6H2,(H2,22,23,24,28).
What are the key properties of 2-chloroethyl N-[6-(5,8-difluoro-4-hydroxy-3,4-dihydrophthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate?
2-chloroethyl N-[6-(5,8-difluoro-4-hydroxy-3,4-dihydrophthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate has a molecular weight of 421.79 g/mol, XLogP of 2.97, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[6-(5,8-difluoro-4-hydroxy-3,4-dihydrophthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 170070299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).