(1S,1aR,7bR)-N-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide

C26H20ClNO4 — CID 6558674

IUPAC(1S,1aR,7bR)-N-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
SMILESC[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@]21C(=O)NCc1ccccc1
InChIInChI=1S/C26H20ClNO4/c1-25(22(29)17-11-13-18(27)14-12-17)21-19-9-5-6-10-20(19)32-24(31)26(21,25)23(30)28-15-16-7-3-2-4-8-16/h2-14,21H,15H2,1H3,(H,28,30)/t21-,25-,26-/m1/s1
InChIKeyNKVOCSCXBJQULQ-LPPUWEFUSA-N
MW445.90 g/mol
LogP4.55
Rot. Bonds5

About (1S,1aR,7bR)-N-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide

(1S,1aR,7bR)-N-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide (PubChem CID 6558674) has the molecular formula C26H20ClNO4 and a molecular weight of 445.90 g/mol. Its IUPAC name is (1S,1aR,7bR)-N-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide.

Molecular Properties

Compound Name(1S,1aR,7bR)-N-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
PubChem CID6558674
Molecular FormulaC26H20ClNO4
Molecular Weight445.90 g/mol
Exact Mass445.11
IUPAC Name(1S,1aR,7bR)-N-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
SMILESC[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@]21C(=O)NCc1ccccc1
InChIInChI=1S/C26H20ClNO4/c1-25(22(29)17-11-13-18(27)14-12-17)21-19-9-5-6-10-20(19)32-24(31)26(21,25)23(30)28-15-16-7-3-2-4-8-16/h2-14,21H,15H2,1H3,(H,28,30)/t21-,25-,26-/m1/s1
InChIKeyNKVOCSCXBJQULQ-LPPUWEFUSA-N
XLogP4.55
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.55
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
(1R,1aS,7bR)-N-benzyl-6-bromo-1-(4-chlorobenzoyl)-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98074003
(1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98068927
(1R,1aS,7bR)-1-benzoyl-N-benzyl-6-bromo-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98063811
(1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 98161933
methyl (13S,14R,15S)-14-methyl-14-(4-methylbenzoyl)-12-oxo-11-oxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2,4,6,8-pentaene-13-carboxylate
CID 1265812
1a-acetyl-1-(4-bromobenzoyl)-1-ethyl-7bH-cyclopropa[c]chromen-2-one
CID 3347281
(1S,1aS,7bS)-1-ethyl-1-(4-methylbenzoyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxylate
CID 7586863
(1S,10R,11S)-13-benzyl-11-methyl-3-oxa-13-azatetracyclo[8.4.0.01,11.04,9]tetradeca-4,6,8-triene-2,12,14-trione
CID 23267480
N-benzyl-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-4-chlorobenzamide
CID 46045826
(1S,10S,11S)-13-benzyl-11-methyl-3-oxa-13-azatetracyclo[8.4.0.01,11.04,9]tetradeca-4,6,8-triene-2,12,14-trione
CID 11530066
1-[(4-chlorophenyl)methyl]-3-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methyl]urea
CID 129350678

Frequently Asked Questions

What is the IUPAC name of (1S,1aR,7bR)-N-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide?
The IUPAC name of (1S,1aR,7bR)-N-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide (CID 6558674) is (1S,1aR,7bR)-N-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide.
What is the SMILES notation for (1S,1aR,7bR)-N-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide?
The canonical SMILES for (1S,1aR,7bR)-N-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide is C[C@]1(C(=O)c2ccc(Cl)cc2)[C@H]2c3ccccc3OC(=O)[C@]21C(=O)NCc1ccccc1.
What is the InChIKey of (1S,1aR,7bR)-N-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide?
The InChIKey is NKVOCSCXBJQULQ-LPPUWEFUSA-N. The full InChI is InChI=1S/C26H20ClNO4/c1-25(22(29)17-11-13-18(27)14-12-17)21-19-9-5-6-10-20(19)32-24(31)26(21,25)23(30)28-15-16-7-3-2-4-8-16/h2-14,21H,15H2,1H3,(H,28,30)/t21-,25-,26-/m1/s1.
What are the key properties of (1S,1aR,7bR)-N-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide?
(1S,1aR,7bR)-N-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide has a molecular weight of 445.90 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aR,7bR)-N-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide is sourced from PubChem (CID 6558674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).