(1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide

C25H24BrNO4 — CID 98068927

IUPAC(1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
SMILESC[C@@]1(C(=O)c2ccc(Br)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)NC1CCCCC1
InChIInChI=1S/C25H24BrNO4/c1-24(21(28)15-11-13-16(26)14-12-15)20-18-9-5-6-10-19(18)31-23(30)25(20,24)22(29)27-17-7-3-2-4-8-17/h5-6,9-14,17,20H,2-4,7-8H2,1H3,(H,27,29)/t20-,24+,25+/m1/s1
InChIKeyYYZIPSIJIQSPFK-YNJKOYDBSA-N
MW482.37 g/mol
LogP4.79
Rot. Bonds4

About (1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide

(1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide (PubChem CID 98068927) has the molecular formula C25H24BrNO4 and a molecular weight of 482.37 g/mol. Its IUPAC name is (1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide.

Molecular Properties

Compound Name(1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
PubChem CID98068927
Molecular FormulaC25H24BrNO4
Molecular Weight482.37 g/mol
Exact Mass481.09
IUPAC Name(1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
SMILESC[C@@]1(C(=O)c2ccc(Br)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)NC1CCCCC1
InChIInChI=1S/C25H24BrNO4/c1-24(21(28)15-11-13-16(26)14-12-15)20-18-9-5-6-10-19(18)31-23(30)25(20,24)22(29)27-17-7-3-2-4-8-17/h5-6,9-14,17,20H,2-4,7-8H2,1H3,(H,27,29)/t20-,24+,25+/m1/s1
InChIKeyYYZIPSIJIQSPFK-YNJKOYDBSA-N
XLogP4.79
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(1S,1aR,7bR)-1-(4-chlorobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98358806
(1S,1aR,7bS)-N-cyclohexyl-1-methyl-2-oxo-1-(2,3,4,5,6-pentafluorobenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98401359
(1R,1aS,7bR)-1-benzoyl-N-cyclohexyl-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98067543
(4-bromophenyl) (1S,1aS,7bR)-1-methyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98071727
(1R,1aS,7bR)-1-(4-chlorobenzoyl)-1-methyl-1a-(piperidine-1-carbonyl)-7bH-cyclopropa[c]chromen-2-one
CID 98067536
(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-1a-(piperidine-1-carbonyl)-7bH-cyclopropa[c]chromen-2-one
CID 41009220
(1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 98161933
(1S,1aR,7bR)-N-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 6558674
(1S,1aS,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 6559057
(1S,1aS,7bS)-1a-[(1S,1aS,7bR)-1-benzoyl-6-bromo-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carbonyl]-1-benzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 124909984
(1R,1aR,7bS)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
CID 98354549
(1S,1aS,7bR)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
CID 98065428

Frequently Asked Questions

What is the IUPAC name of (1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide?
The IUPAC name of (1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide (CID 98068927) is (1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide.
What is the SMILES notation for (1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide?
The canonical SMILES for (1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide is C[C@@]1(C(=O)c2ccc(Br)cc2)[C@H]2c3ccccc3OC(=O)[C@@]21C(=O)NC1CCCCC1.
What is the InChIKey of (1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide?
The InChIKey is YYZIPSIJIQSPFK-YNJKOYDBSA-N. The full InChI is InChI=1S/C25H24BrNO4/c1-24(21(28)15-11-13-16(26)14-12-15)20-18-9-5-6-10-19(18)31-23(30)25(20,24)22(29)27-17-7-3-2-4-8-17/h5-6,9-14,17,20H,2-4,7-8H2,1H3,(H,27,29)/t20-,24+,25+/m1/s1.
What are the key properties of (1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide?
(1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide has a molecular weight of 482.37 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide is sourced from PubChem (CID 98068927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).