methyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-4-oxatetracyclo[3.3.0.02,6.03,7]octane-3-carboxylate

C27H22BrNO4 — CID 130421708

IUPACmethyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-4-oxatetracyclo[3.3.0.02,6.03,7]octane-3-carboxylate
SMILESCOC(=O)C12OC3(NC(=O)c4c(C)c(-c5ccccc5)cc5ccc(Br)cc45)C4CC1C3C42
InChIInChI=1S/C27H22BrNO4/c1-13-17(14-6-4-3-5-7-14)10-15-8-9-16(28)11-18(15)21(13)24(30)29-27-20-12-19-23(27)22(20)26(19,33-27)25(31)32-2/h3-11,19-20,22-23H,12H2,1-2H3,(H,29,30)
InChIKeyGJFSIBZNTWBTIG-UHFFFAOYSA-N
MW504.38 g/mol
LogP4.84
Rot. Bonds4

About methyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-4-oxatetracyclo[3.3.0.02,6.03,7]octane-3-carboxylate

methyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-4-oxatetracyclo[3.3.0.02,6.03,7]octane-3-carboxylate (PubChem CID 130421708) has the molecular formula C27H22BrNO4 and a molecular weight of 504.38 g/mol. Its IUPAC name is methyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-4-oxatetracyclo[3.3.0.02,6.03,7]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-4-oxatetracyclo[3.3.0.02,6.03,7]octane-3-carboxylate
PubChem CID130421708
Molecular FormulaC27H22BrNO4
Molecular Weight504.38 g/mol
Exact Mass503.07
IUPAC Namemethyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-4-oxatetracyclo[3.3.0.02,6.03,7]octane-3-carboxylate
SMILESCOC(=O)C12OC3(NC(=O)c4c(C)c(-c5ccccc5)cc5ccc(Br)cc45)C4CC1C3C42
InChIInChI=1S/C27H22BrNO4/c1-13-17(14-6-4-3-5-7-14)10-15-8-9-16(28)11-18(15)21(13)24(30)29-27-20-12-19-23(27)22(20)26(19,33-27)25(31)32-2/h3-11,19-20,22-23H,12H2,1-2H3,(H,29,30)
InChIKeyGJFSIBZNTWBTIG-UHFFFAOYSA-N
XLogP4.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.38
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-4-oxatetracyclo[3.3.0.02,6.03,7]octane-3-carboxylate with MolForge

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Related Compounds

methyl 4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate
CID 130405527
3-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 130421535
4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 130405598
ethyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]bicyclo[3.2.2]nonane-1-carboxylate
CID 130405548
4-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-3-methylsulfanylbenzoic acid
CID 130405594
7-bromo-2-methyl-3-phenylnaphthalene-1-carbaldehyde
CID 130405596
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-oxobicyclo[2.2.2]octane-1-carboxylate
CID 176682772
CID 177209329
CID 177209329
methyl 4-[(6-bromo-3-methyl-2-thiophen-2-ylquinoline-4-carbonyl)amino]bicyclo[2.2.2]octane-1-carboxylate
CID 122551192
(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chlorophenyl)bicyclo[2.2.2]octane-1-carboxylic acid
CID 176682806
6-bromo-3-methyl-N-[4-(3H-1,2,3,5-oxathiadiazol-4-yl)-1-bicyclo[2.2.2]octanyl]-2-phenylquinoline-4-carboxamide
CID 130424882
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-piperidin-1-ylbicyclo[2.2.2]octane-1-carboxylate
CID 176682478

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-4-oxatetracyclo[3.3.0.02,6.03,7]octane-3-carboxylate?
The IUPAC name of methyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-4-oxatetracyclo[3.3.0.02,6.03,7]octane-3-carboxylate (CID 130421708) is methyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-4-oxatetracyclo[3.3.0.02,6.03,7]octane-3-carboxylate.
What is the SMILES notation for methyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-4-oxatetracyclo[3.3.0.02,6.03,7]octane-3-carboxylate?
The canonical SMILES for methyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-4-oxatetracyclo[3.3.0.02,6.03,7]octane-3-carboxylate is COC(=O)C12OC3(NC(=O)c4c(C)c(-c5ccccc5)cc5ccc(Br)cc45)C4CC1C3C42.
What is the InChIKey of methyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-4-oxatetracyclo[3.3.0.02,6.03,7]octane-3-carboxylate?
The InChIKey is GJFSIBZNTWBTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrNO4/c1-13-17(14-6-4-3-5-7-14)10-15-8-9-16(28)11-18(15)21(13)24(30)29-27-20-12-19-23(27)22(20)26(19,33-27)25(31)32-2/h3-11,19-20,22-23H,12H2,1-2H3,(H,29,30).
What are the key properties of methyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-4-oxatetracyclo[3.3.0.02,6.03,7]octane-3-carboxylate?
methyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-4-oxatetracyclo[3.3.0.02,6.03,7]octane-3-carboxylate has a molecular weight of 504.38 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(7-bromo-2-methyl-3-phenylnaphthalene-1-carbonyl)amino]-4-oxatetracyclo[3.3.0.02,6.03,7]octane-3-carboxylate is sourced from PubChem (CID 130421708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).