6-chloro-3-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7-methoxy-4-methylchromen-2-one

C28H33ClN2O4 — CID 99885352

IUPAC6-chloro-3-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7-methoxy-4-methylchromen-2-one
SMILESCOc1cc2oc(=O)c(CC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)c(C)c2cc1Cl
InChIInChI=1S/C28H33ClN2O4/c1-16-20-12-22(29)25(34-2)14-24(20)35-28(33)21(16)13-26(32)31-9-5-6-17-10-18-11-19(27(17)31)15-30-8-4-3-7-23(18)30/h10,12,14,18-19,23,27H,3-9,11,13,15H2,1-2H3/t18-,19+,23+,27+/m0/s1
InChIKeyDCAAXUCSLBNEQL-PQWVSTDZSA-N
MW497.04 g/mol
LogP4.73
Rot. Bonds3

About 6-chloro-3-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7-methoxy-4-methylchromen-2-one

6-chloro-3-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7-methoxy-4-methylchromen-2-one (PubChem CID 99885352) has the molecular formula C28H33ClN2O4 and a molecular weight of 497.04 g/mol. Its IUPAC name is 6-chloro-3-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7-methoxy-4-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7-methoxy-4-methylchromen-2-one
PubChem CID99885352
Molecular FormulaC28H33ClN2O4
Molecular Weight497.04 g/mol
Exact Mass496.21
IUPAC Name6-chloro-3-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7-methoxy-4-methylchromen-2-one
SMILESCOc1cc2oc(=O)c(CC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)c(C)c2cc1Cl
InChIInChI=1S/C28H33ClN2O4/c1-16-20-12-22(29)25(34-2)14-24(20)35-28(33)21(16)13-26(32)31-9-5-6-17-10-18-11-19(27(17)31)15-30-8-4-3-7-23(18)30/h10,12,14,18-19,23,27H,3-9,11,13,15H2,1-2H3/t18-,19+,23+,27+/m0/s1
InChIKeyDCAAXUCSLBNEQL-PQWVSTDZSA-N
XLogP4.73
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-2,3,5,9-tetramethylfuro[3,2-g]chromen-7-one
CID 99885297
8-[2-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-3,4,9-trimethylfuro[2,3-f]chromen-7-one
CID 154808755
N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 100850546
2-(4-chlorophenyl)-1-[(2S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
CID 171152803
3-[(1S,2S,9S,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbonyl]-6,7-dimethoxy-1H-quinolin-4-one
CID 154808968
1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(5-methoxyindol-1-yl)ethanone
CID 124939342
1-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethanone
CID 124939010
2-(1,3-benzodioxol-5-yloxy)-1-[(1R,2R,9R,10S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone
CID 124939373
2-[2-[(1S,9S)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one
CID 154808869
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]ethanone;hydrochloride
CID 52993822
(2S,10R)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 171157045
(1S,2R,9R,10S)-N-ethyl-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carboxamide
CID 100886912

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7-methoxy-4-methylchromen-2-one?
The IUPAC name of 6-chloro-3-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7-methoxy-4-methylchromen-2-one (CID 99885352) is 6-chloro-3-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7-methoxy-4-methylchromen-2-one.
What is the SMILES notation for 6-chloro-3-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7-methoxy-4-methylchromen-2-one?
The canonical SMILES for 6-chloro-3-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7-methoxy-4-methylchromen-2-one is COc1cc2oc(=O)c(CC(=O)N3CCCC4=C[C@H]5C[C@H](CN6CCCC[C@H]56)[C@@H]43)c(C)c2cc1Cl.
What is the InChIKey of 6-chloro-3-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7-methoxy-4-methylchromen-2-one?
The InChIKey is DCAAXUCSLBNEQL-PQWVSTDZSA-N. The full InChI is InChI=1S/C28H33ClN2O4/c1-16-20-12-22(29)25(34-2)14-24(20)35-28(33)21(16)13-26(32)31-9-5-6-17-10-18-11-19(27(17)31)15-30-8-4-3-7-23(18)30/h10,12,14,18-19,23,27H,3-9,11,13,15H2,1-2H3/t18-,19+,23+,27+/m0/s1.
What are the key properties of 6-chloro-3-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7-methoxy-4-methylchromen-2-one?
6-chloro-3-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7-methoxy-4-methylchromen-2-one has a molecular weight of 497.04 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-[(1R,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-oxoethyl]-7-methoxy-4-methylchromen-2-one is sourced from PubChem (CID 99885352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).