9-(dimethylamino)-3-prop-1-ynoxy-6,12-dihydrobenzo[a]phenoxazin-5-one

C21H18N2O3 — CID 140512104

IUPAC9-(dimethylamino)-3-prop-1-ynoxy-6,12-dihydrobenzo[a]phenoxazin-5-one
SMILESCC#COc1ccc2c(c1)C(=O)CC1=C2Nc2ccc(N(C)C)cc2O1
InChIInChI=1S/C21H18N2O3/c1-4-9-25-14-6-7-15-16(11-14)18(24)12-20-21(15)22-17-8-5-13(23(2)3)10-19(17)26-20/h5-8,10-11,22H,12H2,1-3H3
InChIKeyYDUMUTODZZINAT-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.87
Rot. Bonds2

About 9-(dimethylamino)-3-prop-1-ynoxy-6,12-dihydrobenzo[a]phenoxazin-5-one

9-(dimethylamino)-3-prop-1-ynoxy-6,12-dihydrobenzo[a]phenoxazin-5-one (PubChem CID 140512104) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 9-(dimethylamino)-3-prop-1-ynoxy-6,12-dihydrobenzo[a]phenoxazin-5-one.

Molecular Properties

Compound Name9-(dimethylamino)-3-prop-1-ynoxy-6,12-dihydrobenzo[a]phenoxazin-5-one
PubChem CID140512104
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name9-(dimethylamino)-3-prop-1-ynoxy-6,12-dihydrobenzo[a]phenoxazin-5-one
SMILESCC#COc1ccc2c(c1)C(=O)CC1=C2Nc2ccc(N(C)C)cc2O1
InChIInChI=1S/C21H18N2O3/c1-4-9-25-14-6-7-15-16(11-14)18(24)12-20-21(15)22-17-8-5-13(23(2)3)10-19(17)26-20/h5-8,10-11,22H,12H2,1-3H3
InChIKeyYDUMUTODZZINAT-UHFFFAOYSA-N
XLogP3.87
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(dimethylamino)-3-prop-1-ynoxy-6,12-dihydrobenzo[a]phenoxazin-5-one?
The IUPAC name of 9-(dimethylamino)-3-prop-1-ynoxy-6,12-dihydrobenzo[a]phenoxazin-5-one (CID 140512104) is 9-(dimethylamino)-3-prop-1-ynoxy-6,12-dihydrobenzo[a]phenoxazin-5-one.
What is the SMILES notation for 9-(dimethylamino)-3-prop-1-ynoxy-6,12-dihydrobenzo[a]phenoxazin-5-one?
The canonical SMILES for 9-(dimethylamino)-3-prop-1-ynoxy-6,12-dihydrobenzo[a]phenoxazin-5-one is CC#COc1ccc2c(c1)C(=O)CC1=C2Nc2ccc(N(C)C)cc2O1.
What is the InChIKey of 9-(dimethylamino)-3-prop-1-ynoxy-6,12-dihydrobenzo[a]phenoxazin-5-one?
The InChIKey is YDUMUTODZZINAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-4-9-25-14-6-7-15-16(11-14)18(24)12-20-21(15)22-17-8-5-13(23(2)3)10-19(17)26-20/h5-8,10-11,22H,12H2,1-3H3.
What are the key properties of 9-(dimethylamino)-3-prop-1-ynoxy-6,12-dihydrobenzo[a]phenoxazin-5-one?
9-(dimethylamino)-3-prop-1-ynoxy-6,12-dihydrobenzo[a]phenoxazin-5-one has a molecular weight of 346.39 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(dimethylamino)-3-prop-1-ynoxy-6,12-dihydrobenzo[a]phenoxazin-5-one is sourced from PubChem (CID 140512104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).