(1R,1aS,7bR)-N-benzyl-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide

C27H21BrClNO4 — CID 98074003

IUPAC(1R,1aS,7bR)-N-benzyl-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
SMILESCC[C@@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)NCc1ccccc1
InChIInChI=1S/C27H21BrClNO4/c1-2-26(23(31)17-8-11-19(29)12-9-17)22-20-14-18(28)10-13-21(20)34-25(33)27(22,26)24(32)30-15-16-6-4-3-5-7-16/h3-14,22H,2,15H2,1H3,(H,30,32)/t22-,26+,27+/m1/s1
InChIKeyOOUUSCNZLGHKCW-ICTDUYRTSA-N
MW538.83 g/mol
LogP5.70
Rot. Bonds6

About (1R,1aS,7bR)-N-benzyl-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide

(1R,1aS,7bR)-N-benzyl-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide (PubChem CID 98074003) has the molecular formula C27H21BrClNO4 and a molecular weight of 538.83 g/mol. Its IUPAC name is (1R,1aS,7bR)-N-benzyl-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide.

Molecular Properties

Compound Name(1R,1aS,7bR)-N-benzyl-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
PubChem CID98074003
Molecular FormulaC27H21BrClNO4
Molecular Weight538.83 g/mol
Exact Mass537.03
IUPAC Name(1R,1aS,7bR)-N-benzyl-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
SMILESCC[C@@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)NCc1ccccc1
InChIInChI=1S/C27H21BrClNO4/c1-2-26(23(31)17-8-11-19(29)12-9-17)22-20-14-18(28)10-13-21(20)34-25(33)27(22,26)24(32)30-15-16-6-4-3-5-7-16/h3-14,22H,2,15H2,1H3,(H,30,32)/t22-,26+,27+/m1/s1
InChIKeyOOUUSCNZLGHKCW-ICTDUYRTSA-N
XLogP5.70
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.83
LogP ≤ 55.70
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

(1R,1aS,7bR)-1-benzoyl-N-benzyl-6-bromo-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98063811
(1S,1aR,7bR)-N-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 6558674
3-methylbutyl (1S,1aR,7bR)-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98456337
methyl (1R,1aS,7bR)-6-bromo-1-ethyl-1-(4-fluorobenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 98058075
(1S,1aS,7bR)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
CID 98065428
(1R,1aR,7bS)-1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
CID 98354549
(1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 98161933
(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
ethyl 6-bromo-2-oxo-1-phenyl-1-(4-phenylbenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 3604957
6-bromo-1-(4-ethylbenzoyl)-1-methyl-1a-(morpholine-4-carbonyl)-7bH-cyclopropa[c]chromen-2-one
CID 3803770
(1S,1aS,7bS)-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 7586863
(1R,1aS,7bS)-1a-acetyl-6-bromo-1-methyl-1-(4-methylbenzoyl)-7bH-cyclopropa[c]chromen-2-one
CID 7303503

Frequently Asked Questions

What is the IUPAC name of (1R,1aS,7bR)-N-benzyl-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide?
The IUPAC name of (1R,1aS,7bR)-N-benzyl-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide (CID 98074003) is (1R,1aS,7bR)-N-benzyl-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide.
What is the SMILES notation for (1R,1aS,7bR)-N-benzyl-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide?
The canonical SMILES for (1R,1aS,7bR)-N-benzyl-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide is CC[C@@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3cc(Br)ccc3OC(=O)[C@@]21C(=O)NCc1ccccc1.
What is the InChIKey of (1R,1aS,7bR)-N-benzyl-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide?
The InChIKey is OOUUSCNZLGHKCW-ICTDUYRTSA-N. The full InChI is InChI=1S/C27H21BrClNO4/c1-2-26(23(31)17-8-11-19(29)12-9-17)22-20-14-18(28)10-13-21(20)34-25(33)27(22,26)24(32)30-15-16-6-4-3-5-7-16/h3-14,22H,2,15H2,1H3,(H,30,32)/t22-,26+,27+/m1/s1.
What are the key properties of (1R,1aS,7bR)-N-benzyl-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide?
(1R,1aS,7bR)-N-benzyl-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide has a molecular weight of 538.83 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aS,7bR)-N-benzyl-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide is sourced from PubChem (CID 98074003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).