3-chloro-4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxo-4,7,8,9-tetrahydro-3H-benzo[g]chromen-4-yl]benzamide

C22H21ClFNO4 — CID 10387266

IUPAC3-chloro-4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxo-4,7,8,9-tetrahydro-3H-benzo[g]chromen-4-yl]benzamide
SMILESCC1(C)Oc2cc3c(cc2[C@H](NC(=O)c2ccc(F)c(Cl)c2)[C@H]1O)C(=O)CCC3
InChIInChI=1S/C22H21ClFNO4/c1-22(2)20(27)19(25-21(28)12-6-7-16(24)15(23)8-12)14-10-13-11(9-18(14)29-22)4-3-5-17(13)26/h6-10,19-20,27H,3-5H2,1-2H3,(H,25,28)/t19-,20+/m0/s1
InChIKeyJIAOCCBVFBFWKC-VQTJNVASSA-N
MW417.86 g/mol
LogP4.00
Rot. Bonds2

About 3-chloro-4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxo-4,7,8,9-tetrahydro-3H-benzo[g]chromen-4-yl]benzamide

3-chloro-4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxo-4,7,8,9-tetrahydro-3H-benzo[g]chromen-4-yl]benzamide (PubChem CID 10387266) has the molecular formula C22H21ClFNO4 and a molecular weight of 417.86 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxo-4,7,8,9-tetrahydro-3H-benzo[g]chromen-4-yl]benzamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxo-4,7,8,9-tetrahydro-3H-benzo[g]chromen-4-yl]benzamide
PubChem CID10387266
Molecular FormulaC22H21ClFNO4
Molecular Weight417.86 g/mol
Exact Mass417.11
IUPAC Name3-chloro-4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxo-4,7,8,9-tetrahydro-3H-benzo[g]chromen-4-yl]benzamide
SMILESCC1(C)Oc2cc3c(cc2[C@H](NC(=O)c2ccc(F)c(Cl)c2)[C@H]1O)C(=O)CCC3
InChIInChI=1S/C22H21ClFNO4/c1-22(2)20(27)19(25-21(28)12-6-7-16(24)15(23)8-12)14-10-13-11(9-18(14)29-22)4-3-5-17(13)26/h6-10,19-20,27H,3-5H2,1-2H3,(H,25,28)/t19-,20+/m0/s1
InChIKeyJIAOCCBVFBFWKC-VQTJNVASSA-N
XLogP4.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.86
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxo-4,7,8,9-tetrahydro-3H-benzo[g]chromen-4-yl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

3-chloro-4-fluoro-N-(3-hydroxy-6-oxo-2,3,4,7,8,9-hexahydrobenzo[g]chromen-4-yl)benzamide
CID 70281743
N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide
CID 54520683
3-chloro-4-fluoro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzamide
CID 114631205
[(3R,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxymethyl dihydrogen phosphate
CID 118197964
(3S)-4-[[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl]oxy]-3-amino-4-oxobutanoic acid
CID 118197397
4-fluoro-N-(3-hydroxy-6-iodo-2,2-dimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 70105106
N-(6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-chloro-2-fluorobenzamide
CID 67557547
[(3S,4S)-6-acetyl-4-[(3-chloro-4-fluorobenzoyl)amino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] (2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 86267760
4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]benzamide
CID 54226474
2-[(3-chloro-4-fluorobenzoyl)amino]cycloheptane-1-carboxylic acid
CID 82872618
4-fluoro-N-[(3S,4R)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-c]pyridin-4-yl]benzamide
CID 70106182
4-fluoro-N-(3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-c]pyridin-4-yl)benzamide
CID 70106179

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxo-4,7,8,9-tetrahydro-3H-benzo[g]chromen-4-yl]benzamide?
The IUPAC name of 3-chloro-4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxo-4,7,8,9-tetrahydro-3H-benzo[g]chromen-4-yl]benzamide (CID 10387266) is 3-chloro-4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxo-4,7,8,9-tetrahydro-3H-benzo[g]chromen-4-yl]benzamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxo-4,7,8,9-tetrahydro-3H-benzo[g]chromen-4-yl]benzamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxo-4,7,8,9-tetrahydro-3H-benzo[g]chromen-4-yl]benzamide is CC1(C)Oc2cc3c(cc2[C@H](NC(=O)c2ccc(F)c(Cl)c2)[C@H]1O)C(=O)CCC3.
What is the InChIKey of 3-chloro-4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxo-4,7,8,9-tetrahydro-3H-benzo[g]chromen-4-yl]benzamide?
The InChIKey is JIAOCCBVFBFWKC-VQTJNVASSA-N. The full InChI is InChI=1S/C22H21ClFNO4/c1-22(2)20(27)19(25-21(28)12-6-7-16(24)15(23)8-12)14-10-13-11(9-18(14)29-22)4-3-5-17(13)26/h6-10,19-20,27H,3-5H2,1-2H3,(H,25,28)/t19-,20+/m0/s1.
What are the key properties of 3-chloro-4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxo-4,7,8,9-tetrahydro-3H-benzo[g]chromen-4-yl]benzamide?
3-chloro-4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxo-4,7,8,9-tetrahydro-3H-benzo[g]chromen-4-yl]benzamide has a molecular weight of 417.86 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-oxo-4,7,8,9-tetrahydro-3H-benzo[g]chromen-4-yl]benzamide is sourced from PubChem (CID 10387266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).