4-[1,3-benzoxazol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one

C23H23N3O4 — CID 22348068

IUPAC4-[1,3-benzoxazol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc(N(Cc3ccc4ocnc4c3)C3CCNCC3)c2c1
InChIInChI=1S/C23H23N3O4/c1-28-17-3-5-21-18(11-17)20(12-23(27)30-21)26(16-6-8-24-9-7-16)13-15-2-4-22-19(10-15)25-14-29-22/h2-5,10-12,14,16,24H,6-9,13H2,1H3
InChIKeyMTANBAJIPWQGTR-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.70
Rot. Bonds5

About 4-[1,3-benzoxazol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one

4-[1,3-benzoxazol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one (PubChem CID 22348068) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 4-[1,3-benzoxazol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one.

Molecular Properties

Compound Name4-[1,3-benzoxazol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one
PubChem CID22348068
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name4-[1,3-benzoxazol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one
SMILESCOc1ccc2oc(=O)cc(N(Cc3ccc4ocnc4c3)C3CCNCC3)c2c1
InChIInChI=1S/C23H23N3O4/c1-28-17-3-5-21-18(11-17)20(12-23(27)30-21)26(16-6-8-24-9-7-16)13-15-2-4-22-19(10-15)25-14-29-22/h2-5,10-12,14,16,24H,6-9,13H2,1H3
InChIKeyMTANBAJIPWQGTR-UHFFFAOYSA-N
XLogP3.70
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzoxazol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one?
The IUPAC name of 4-[1,3-benzoxazol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one (CID 22348068) is 4-[1,3-benzoxazol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one.
What is the SMILES notation for 4-[1,3-benzoxazol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one?
The canonical SMILES for 4-[1,3-benzoxazol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one is COc1ccc2oc(=O)cc(N(Cc3ccc4ocnc4c3)C3CCNCC3)c2c1.
What is the InChIKey of 4-[1,3-benzoxazol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one?
The InChIKey is MTANBAJIPWQGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-28-17-3-5-21-18(11-17)20(12-23(27)30-21)26(16-6-8-24-9-7-16)13-15-2-4-22-19(10-15)25-14-29-22/h2-5,10-12,14,16,24H,6-9,13H2,1H3.
What are the key properties of 4-[1,3-benzoxazol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one?
4-[1,3-benzoxazol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one has a molecular weight of 405.45 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzoxazol-5-ylmethyl(piperidin-4-yl)amino]-6-methoxychromen-2-one is sourced from PubChem (CID 22348068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).