4-[[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]-3-nitrochromen-2-one

C22H23N3O5 — CID 31475700

IUPAC4-[[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]-3-nitrochromen-2-one
SMILESCc1ccc([C@@H](CN2CCOCC2)Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1
InChIInChI=1S/C22H23N3O5/c1-15-6-8-16(9-7-15)18(14-24-10-12-29-13-11-24)23-20-17-4-2-3-5-19(17)30-22(26)21(20)25(27)28/h2-9,18,23H,10-14H2,1H3/t18-/m1/s1
InChIKeyRHMRSQWOERZIQT-GOSISDBHSA-N
MW409.44 g/mol
LogP3.50
Rot. Bonds6

About 4-[[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]-3-nitrochromen-2-one

4-[[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]-3-nitrochromen-2-one (PubChem CID 31475700) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 4-[[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]-3-nitrochromen-2-one.

Molecular Properties

Compound Name4-[[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]-3-nitrochromen-2-one
PubChem CID31475700
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name4-[[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]-3-nitrochromen-2-one
SMILESCc1ccc([C@@H](CN2CCOCC2)Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1
InChIInChI=1S/C22H23N3O5/c1-15-6-8-16(9-7-15)18(14-24-10-12-29-13-11-24)23-20-17-4-2-3-5-19(17)30-22(26)21(20)25(27)28/h2-9,18,23H,10-14H2,1H3/t18-/m1/s1
InChIKeyRHMRSQWOERZIQT-GOSISDBHSA-N
XLogP3.50
TPSA97.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]-3-nitrochromen-2-one?
The IUPAC name of 4-[[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]-3-nitrochromen-2-one (CID 31475700) is 4-[[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]-3-nitrochromen-2-one.
What is the SMILES notation for 4-[[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]-3-nitrochromen-2-one?
The canonical SMILES for 4-[[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]-3-nitrochromen-2-one is Cc1ccc([C@@H](CN2CCOCC2)Nc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1.
What is the InChIKey of 4-[[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]-3-nitrochromen-2-one?
The InChIKey is RHMRSQWOERZIQT-GOSISDBHSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-15-6-8-16(9-7-15)18(14-24-10-12-29-13-11-24)23-20-17-4-2-3-5-19(17)30-22(26)21(20)25(27)28/h2-9,18,23H,10-14H2,1H3/t18-/m1/s1.
What are the key properties of 4-[[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]-3-nitrochromen-2-one?
4-[[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]-3-nitrochromen-2-one has a molecular weight of 409.44 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]-3-nitrochromen-2-one is sourced from PubChem (CID 31475700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).