3-[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one

C22H21N3O3 — CID 50969129

IUPAC3-[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(c1ccc2c(c1)CCCO2)N1CC=C(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C22H21N3O3/c26-21(16-7-8-20-15(14-16)4-3-13-28-20)24-11-9-17(10-12-24)25-19-6-2-1-5-18(19)23-22(25)27/h1-2,5-9,14H,3-4,10-13H2,(H,23,27)
InChIKeyMSDCHCFCIQJHTF-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.04
Rot. Bonds2

About 3-[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one

3-[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one (PubChem CID 50969129) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one
PubChem CID50969129
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name3-[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(c1ccc2c(c1)CCCO2)N1CC=C(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C22H21N3O3/c26-21(16-7-8-20-15(14-16)4-3-13-28-20)24-11-9-17(10-12-24)25-19-6-2-1-5-18(19)23-22(25)27/h1-2,5-9,14H,3-4,10-13H2,(H,23,27)
InChIKeyMSDCHCFCIQJHTF-UHFFFAOYSA-N
XLogP3.04
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one (CID 50969129) is 3-[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one is O=C(c1ccc2c(c1)CCCO2)N1CC=C(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is MSDCHCFCIQJHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c26-21(16-7-8-20-15(14-16)4-3-13-28-20)24-11-9-17(10-12-24)25-19-6-2-1-5-18(19)23-22(25)27/h1-2,5-9,14H,3-4,10-13H2,(H,23,27).
What are the key properties of 3-[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one?
3-[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 375.43 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dihydro-2H-chromene-6-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 50969129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).