4-[[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]methyl]-6,7-dimethylchromen-2-one

C21H27NO2 — CID 98443265

IUPAC4-[[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c2cc1C
InChIInChI=1S/C21H27NO2/c1-12-6-19-17(10-21(23)24-20(19)7-13(12)2)11-22-14(3)18-9-15-4-5-16(18)8-15/h6-7,10,14-16,18,22H,4-5,8-9,11H2,1-3H3/t14-,15-,16-,18+/m0/s1
InChIKeySVPQALSVIUZZSG-NBOOPKSLSA-N
MW325.45 g/mol
LogP4.32
Rot. Bonds4

About 4-[[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]methyl]-6,7-dimethylchromen-2-one

4-[[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]methyl]-6,7-dimethylchromen-2-one (PubChem CID 98443265) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 4-[[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]methyl]-6,7-dimethylchromen-2-one
PubChem CID98443265
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name4-[[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c2cc1C
InChIInChI=1S/C21H27NO2/c1-12-6-19-17(10-21(23)24-20(19)7-13(12)2)11-22-14(3)18-9-15-4-5-16(18)8-15/h6-7,10,14-16,18,22H,4-5,8-9,11H2,1-3H3/t14-,15-,16-,18+/m0/s1
InChIKeySVPQALSVIUZZSG-NBOOPKSLSA-N
XLogP4.32
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43312604
N-(1-benzofuran-3-ylmethyl)-1-(2-bicyclo[2.2.1]heptanyl)ethanamine
CID 80701361
4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one
CID 8920388
1-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 98222139
1-(2-bicyclo[2.2.1]heptanyl)-N-[(2-bromo-5-fluorophenyl)methyl]ethanamine
CID 43100719
1-(2-bicyclo[2.2.1]heptanyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 43663515
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 6599141
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(6-methyl-5-propan-2-yl-1-benzofuran-3-yl)acetamide
CID 129376471
4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one
CID 9377230
2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-4-chlorophenol
CID 43095886
N-benzyl-1-(2-bicyclo[2.2.1]heptanyl)ethanamine
CID 43178334
(1R)-N-benzyl-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethanamine
CID 129428816

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]methyl]-6,7-dimethylchromen-2-one (CID 98443265) is 4-[[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]methyl]-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(CN[C@@H](C)[C@H]3C[C@H]4CC[C@H]3C4)c2cc1C.
What is the InChIKey of 4-[[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]methyl]-6,7-dimethylchromen-2-one?
The InChIKey is SVPQALSVIUZZSG-NBOOPKSLSA-N. The full InChI is InChI=1S/C21H27NO2/c1-12-6-19-17(10-21(23)24-20(19)7-13(12)2)11-22-14(3)18-9-15-4-5-16(18)8-15/h6-7,10,14-16,18,22H,4-5,8-9,11H2,1-3H3/t14-,15-,16-,18+/m0/s1.
What are the key properties of 4-[[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]methyl]-6,7-dimethylchromen-2-one?
4-[[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]methyl]-6,7-dimethylchromen-2-one has a molecular weight of 325.45 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 98443265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).