(8S)-8-[(benzylamino)methyl]-3,6,7,8-tetrahydro-1H-pyrano[2,3-e]benzimidazol-2-one

C18H19N3O2 — CID 10470579

IUPAC(8S)-8-[(benzylamino)methyl]-3,6,7,8-tetrahydro-1H-pyrano[2,3-e]benzimidazol-2-one
SMILESO=c1[nH]c2ccc3c(c2[nH]1)O[C@H](CNCc1ccccc1)CC3
InChIInChI=1S/C18H19N3O2/c22-18-20-15-9-7-13-6-8-14(23-17(13)16(15)21-18)11-19-10-12-4-2-1-3-5-12/h1-5,7,9,14,19H,6,8,10-11H2,(H2,20,21,22)/t14-/m0/s1
InChIKeyNJDDOYGAHXQMEQ-AWEZNQCLSA-N
MW309.37 g/mol
LogP2.34
Rot. Bonds4

About (8S)-8-[(benzylamino)methyl]-3,6,7,8-tetrahydro-1H-pyrano[2,3-e]benzimidazol-2-one

(8S)-8-[(benzylamino)methyl]-3,6,7,8-tetrahydro-1H-pyrano[2,3-e]benzimidazol-2-one (PubChem CID 10470579) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is (8S)-8-[(benzylamino)methyl]-3,6,7,8-tetrahydro-1H-pyrano[2,3-e]benzimidazol-2-one.

Molecular Properties

Compound Name(8S)-8-[(benzylamino)methyl]-3,6,7,8-tetrahydro-1H-pyrano[2,3-e]benzimidazol-2-one
PubChem CID10470579
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name(8S)-8-[(benzylamino)methyl]-3,6,7,8-tetrahydro-1H-pyrano[2,3-e]benzimidazol-2-one
SMILESO=c1[nH]c2ccc3c(c2[nH]1)O[C@H](CNCc1ccccc1)CC3
InChIInChI=1S/C18H19N3O2/c22-18-20-15-9-7-13-6-8-14(23-17(13)16(15)21-18)11-19-10-12-4-2-1-3-5-12/h1-5,7,9,14,19H,6,8,10-11H2,(H2,20,21,22)/t14-/m0/s1
InChIKeyNJDDOYGAHXQMEQ-AWEZNQCLSA-N
XLogP2.34
TPSA69.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-[(benzylamino)methyl]-3,6,7,8-tetrahydro-1H-pyrano[2,3-e]benzimidazol-2-one?
The IUPAC name of (8S)-8-[(benzylamino)methyl]-3,6,7,8-tetrahydro-1H-pyrano[2,3-e]benzimidazol-2-one (CID 10470579) is (8S)-8-[(benzylamino)methyl]-3,6,7,8-tetrahydro-1H-pyrano[2,3-e]benzimidazol-2-one.
What is the SMILES notation for (8S)-8-[(benzylamino)methyl]-3,6,7,8-tetrahydro-1H-pyrano[2,3-e]benzimidazol-2-one?
The canonical SMILES for (8S)-8-[(benzylamino)methyl]-3,6,7,8-tetrahydro-1H-pyrano[2,3-e]benzimidazol-2-one is O=c1[nH]c2ccc3c(c2[nH]1)O[C@H](CNCc1ccccc1)CC3.
What is the InChIKey of (8S)-8-[(benzylamino)methyl]-3,6,7,8-tetrahydro-1H-pyrano[2,3-e]benzimidazol-2-one?
The InChIKey is NJDDOYGAHXQMEQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19N3O2/c22-18-20-15-9-7-13-6-8-14(23-17(13)16(15)21-18)11-19-10-12-4-2-1-3-5-12/h1-5,7,9,14,19H,6,8,10-11H2,(H2,20,21,22)/t14-/m0/s1.
What are the key properties of (8S)-8-[(benzylamino)methyl]-3,6,7,8-tetrahydro-1H-pyrano[2,3-e]benzimidazol-2-one?
(8S)-8-[(benzylamino)methyl]-3,6,7,8-tetrahydro-1H-pyrano[2,3-e]benzimidazol-2-one has a molecular weight of 309.37 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[(benzylamino)methyl]-3,6,7,8-tetrahydro-1H-pyrano[2,3-e]benzimidazol-2-one is sourced from PubChem (CID 10470579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).