(1S,1aR,7bS)-N-cyclohexyl-1-methyl-2-oxo-1-(2,3,4,5,6-pentafluorobenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxamide

C25H20F5NO4 — CID 98401359

IUPAC(1S,1aR,7bS)-N-cyclohexyl-1-methyl-2-oxo-1-(2,3,4,5,6-pentafluorobenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxamide
SMILESC[C@]1(C(=O)c2c(F)c(F)c(F)c(F)c2F)[C@@H]2c3ccccc3OC(=O)[C@]21C(=O)NC1CCCCC1
InChIInChI=1S/C25H20F5NO4/c1-24(21(32)14-15(26)17(28)19(30)18(29)16(14)27)20-12-9-5-6-10-13(12)35-23(34)25(20,24)22(33)31-11-7-3-2-4-8-11/h5-6,9-11,20H,2-4,7-8H2,1H3,(H,31,33)/t20-,24+,25+/m0/s1
InChIKeyPMWHDROTHZCXNT-BUUDZMLXSA-N
MW493.43 g/mol
LogP4.72
Rot. Bonds4

About (1S,1aR,7bS)-N-cyclohexyl-1-methyl-2-oxo-1-(2,3,4,5,6-pentafluorobenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxamide

(1S,1aR,7bS)-N-cyclohexyl-1-methyl-2-oxo-1-(2,3,4,5,6-pentafluorobenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxamide (PubChem CID 98401359) has the molecular formula C25H20F5NO4 and a molecular weight of 493.43 g/mol. Its IUPAC name is (1S,1aR,7bS)-N-cyclohexyl-1-methyl-2-oxo-1-(2,3,4,5,6-pentafluorobenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxamide.

Molecular Properties

Compound Name(1S,1aR,7bS)-N-cyclohexyl-1-methyl-2-oxo-1-(2,3,4,5,6-pentafluorobenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxamide
PubChem CID98401359
Molecular FormulaC25H20F5NO4
Molecular Weight493.43 g/mol
Exact Mass493.13
IUPAC Name(1S,1aR,7bS)-N-cyclohexyl-1-methyl-2-oxo-1-(2,3,4,5,6-pentafluorobenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxamide
SMILESC[C@]1(C(=O)c2c(F)c(F)c(F)c(F)c2F)[C@@H]2c3ccccc3OC(=O)[C@]21C(=O)NC1CCCCC1
InChIInChI=1S/C25H20F5NO4/c1-24(21(32)14-15(26)17(28)19(30)18(29)16(14)27)20-12-9-5-6-10-13(12)35-23(34)25(20,24)22(33)31-11-7-3-2-4-8-11/h5-6,9-11,20H,2-4,7-8H2,1H3,(H,31,33)/t20-,24+,25+/m0/s1
InChIKeyPMWHDROTHZCXNT-BUUDZMLXSA-N
XLogP4.72
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(1R,1aS,7bR)-1-(4-bromobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98068927
(1S,1aR,7bR)-1-(4-chlorobenzoyl)-N-cyclohexyl-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98358806
(1R,1aS,7bR)-1-benzoyl-N-cyclohexyl-1-ethyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 98067543
(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,7bS)-1-(4-chlorobenzoyl)-1-methyl-N-(4-methylphenyl)-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 6559057
(1S,1aR,7bR)-N-benzyl-1-(4-chlorobenzoyl)-1-methyl-2-oxo-7bH-cyclopropa[c]chromene-1a-carboxamide
CID 6558674
N-cyclohexyl-9H-xanthene-9-carboxamide
CID 718107
N-cyclohexyl-2,3,4,5,6-pentafluorobenzamide
CID 607051
N-cyclopentyl-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46698192
(1S,1aS,7bR)-1,1a-dibenzoyl-6-bromo-1-methyl-7bH-cyclopropa[c]chromen-2-one
CID 98161933
(4S)-N-cyclohexyl-2,2,4-trimethyl-3,4-dihydroquinoline-1-carboxamide
CID 737950

Frequently Asked Questions

What is the IUPAC name of (1S,1aR,7bS)-N-cyclohexyl-1-methyl-2-oxo-1-(2,3,4,5,6-pentafluorobenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxamide?
The IUPAC name of (1S,1aR,7bS)-N-cyclohexyl-1-methyl-2-oxo-1-(2,3,4,5,6-pentafluorobenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxamide (CID 98401359) is (1S,1aR,7bS)-N-cyclohexyl-1-methyl-2-oxo-1-(2,3,4,5,6-pentafluorobenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxamide.
What is the SMILES notation for (1S,1aR,7bS)-N-cyclohexyl-1-methyl-2-oxo-1-(2,3,4,5,6-pentafluorobenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxamide?
The canonical SMILES for (1S,1aR,7bS)-N-cyclohexyl-1-methyl-2-oxo-1-(2,3,4,5,6-pentafluorobenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxamide is C[C@]1(C(=O)c2c(F)c(F)c(F)c(F)c2F)[C@@H]2c3ccccc3OC(=O)[C@]21C(=O)NC1CCCCC1.
What is the InChIKey of (1S,1aR,7bS)-N-cyclohexyl-1-methyl-2-oxo-1-(2,3,4,5,6-pentafluorobenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxamide?
The InChIKey is PMWHDROTHZCXNT-BUUDZMLXSA-N. The full InChI is InChI=1S/C25H20F5NO4/c1-24(21(32)14-15(26)17(28)19(30)18(29)16(14)27)20-12-9-5-6-10-13(12)35-23(34)25(20,24)22(33)31-11-7-3-2-4-8-11/h5-6,9-11,20H,2-4,7-8H2,1H3,(H,31,33)/t20-,24+,25+/m0/s1.
What are the key properties of (1S,1aR,7bS)-N-cyclohexyl-1-methyl-2-oxo-1-(2,3,4,5,6-pentafluorobenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxamide?
(1S,1aR,7bS)-N-cyclohexyl-1-methyl-2-oxo-1-(2,3,4,5,6-pentafluorobenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxamide has a molecular weight of 493.43 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aR,7bS)-N-cyclohexyl-1-methyl-2-oxo-1-(2,3,4,5,6-pentafluorobenzoyl)-7bH-cyclopropa[c]chromene-1a-carboxamide is sourced from PubChem (CID 98401359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).