6-(4-methyl-1,4-diazepan-1-yl)-2-pyridin-3-yl-2,3-dihydrochromen-4-one

C20H23N3O2 — CID 141386094

IUPAC6-(4-methyl-1,4-diazepan-1-yl)-2-pyridin-3-yl-2,3-dihydrochromen-4-one
SMILESCN1CCCN(c2ccc3c(c2)C(=O)CC(c2cccnc2)O3)CC1
InChIInChI=1S/C20H23N3O2/c1-22-8-3-9-23(11-10-22)16-5-6-19-17(12-16)18(24)13-20(25-19)15-4-2-7-21-14-15/h2,4-7,12,14,20H,3,8-11,13H2,1H3
InChIKeyFNTMKBHFFWGJJB-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.93
Rot. Bonds2

About 6-(4-methyl-1,4-diazepan-1-yl)-2-pyridin-3-yl-2,3-dihydrochromen-4-one

6-(4-methyl-1,4-diazepan-1-yl)-2-pyridin-3-yl-2,3-dihydrochromen-4-one (PubChem CID 141386094) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 6-(4-methyl-1,4-diazepan-1-yl)-2-pyridin-3-yl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-(4-methyl-1,4-diazepan-1-yl)-2-pyridin-3-yl-2,3-dihydrochromen-4-one
PubChem CID141386094
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name6-(4-methyl-1,4-diazepan-1-yl)-2-pyridin-3-yl-2,3-dihydrochromen-4-one
SMILESCN1CCCN(c2ccc3c(c2)C(=O)CC(c2cccnc2)O3)CC1
InChIInChI=1S/C20H23N3O2/c1-22-8-3-9-23(11-10-22)16-5-6-19-17(12-16)18(24)13-20(25-19)15-4-2-7-21-14-15/h2,4-7,12,14,20H,3,8-11,13H2,1H3
InChIKeyFNTMKBHFFWGJJB-UHFFFAOYSA-N
XLogP2.93
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methyl-1,4-diazepan-1-yl)-2-pyridin-3-yl-2,3-dihydrochromen-4-one?
The IUPAC name of 6-(4-methyl-1,4-diazepan-1-yl)-2-pyridin-3-yl-2,3-dihydrochromen-4-one (CID 141386094) is 6-(4-methyl-1,4-diazepan-1-yl)-2-pyridin-3-yl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-(4-methyl-1,4-diazepan-1-yl)-2-pyridin-3-yl-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-(4-methyl-1,4-diazepan-1-yl)-2-pyridin-3-yl-2,3-dihydrochromen-4-one is CN1CCCN(c2ccc3c(c2)C(=O)CC(c2cccnc2)O3)CC1.
What is the InChIKey of 6-(4-methyl-1,4-diazepan-1-yl)-2-pyridin-3-yl-2,3-dihydrochromen-4-one?
The InChIKey is FNTMKBHFFWGJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-22-8-3-9-23(11-10-22)16-5-6-19-17(12-16)18(24)13-20(25-19)15-4-2-7-21-14-15/h2,4-7,12,14,20H,3,8-11,13H2,1H3.
What are the key properties of 6-(4-methyl-1,4-diazepan-1-yl)-2-pyridin-3-yl-2,3-dihydrochromen-4-one?
6-(4-methyl-1,4-diazepan-1-yl)-2-pyridin-3-yl-2,3-dihydrochromen-4-one has a molecular weight of 337.42 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methyl-1,4-diazepan-1-yl)-2-pyridin-3-yl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 141386094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).