7-[1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one

C22H27NO5 — CID 172669271

IUPAC7-[1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one
SMILESCOC1[C@@H]2CC[C@H]1CN(C(=O)C(C)Oc1ccc3c(C)c(C)c(=O)oc3c1)C2
InChIInChI=1S/C22H27NO5/c1-12-13(2)22(25)28-19-9-17(7-8-18(12)19)27-14(3)21(24)23-10-15-5-6-16(11-23)20(15)26-4/h7-9,14-16,20H,5-6,10-11H2,1-4H3/t14?,15-,16+,20?
InChIKeyDZQROIOJWCJOFF-QKSYQBNISA-N
MW385.46 g/mol
LogP3.06
Rot. Bonds4

About 7-[1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one

7-[1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one (PubChem CID 172669271) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 7-[1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-[1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one
PubChem CID172669271
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name7-[1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one
SMILESCOC1[C@@H]2CC[C@H]1CN(C(=O)C(C)Oc1ccc3c(C)c(C)c(=O)oc3c1)C2
InChIInChI=1S/C22H27NO5/c1-12-13(2)22(25)28-19-9-17(7-8-18(12)19)27-14(3)21(24)23-10-15-5-6-16(11-23)20(15)26-4/h7-9,14-16,20H,5-6,10-11H2,1-4H3/t14?,15-,16+,20?
InChIKeyDZQROIOJWCJOFF-QKSYQBNISA-N
XLogP3.06
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one with MolForge

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Related Compounds

7-[1-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one
CID 171912849
7-[1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one
CID 171915165
2-[4-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 171386982
3-[1-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-1-oxopropan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 171912583
(2R)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 906268
methyl (2R)-2-[3-(2-methoxy-2-oxoethyl)-4-methyl-2-oxochromen-7-yl]oxypropanoate
CID 907412
4-methyl-7-[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl]oxychromen-2-one
CID 734865
propan-2-yl 2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 882841
(2S,3R)-2-[[(2S)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid
CID 6353597
7-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]oxychromen-2-one
CID 7290736
N-[3-(dimethylamino)propyl]-2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanamide
CID 4908121
methyl 2-[4-methyl-2-oxo-7-[(2R)-3-oxobutan-2-yl]oxychromen-3-yl]acetate
CID 906861

Frequently Asked Questions

What is the IUPAC name of 7-[1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one?
The IUPAC name of 7-[1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one (CID 172669271) is 7-[1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-[1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-[1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one is COC1[C@@H]2CC[C@H]1CN(C(=O)C(C)Oc1ccc3c(C)c(C)c(=O)oc3c1)C2.
What is the InChIKey of 7-[1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one?
The InChIKey is DZQROIOJWCJOFF-QKSYQBNISA-N. The full InChI is InChI=1S/C22H27NO5/c1-12-13(2)22(25)28-19-9-17(7-8-18(12)19)27-14(3)21(24)23-10-15-5-6-16(11-23)20(15)26-4/h7-9,14-16,20H,5-6,10-11H2,1-4H3/t14?,15-,16+,20?.
What are the key properties of 7-[1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one?
7-[1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one has a molecular weight of 385.46 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one is sourced from PubChem (CID 172669271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).