1-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea

C21H22ClFN2O3 — CID 71598766

IUPAC1-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea
SMILESCC1(C)C[C@@H](NC(=O)Nc2cccc3c2C[C@@H](O)C3)c2ccc(F)c(Cl)c2O1
InChIInChI=1S/C21H22ClFN2O3/c1-21(2)10-17(13-6-7-15(23)18(22)19(13)28-21)25-20(27)24-16-5-3-4-11-8-12(26)9-14(11)16/h3-7,12,17,26H,8-10H2,1-2H3,(H2,24,25,27)/t12-,17+/m0/s1
InChIKeyNXZOBNXJGCHNTQ-YVEFUNNKSA-N
MW404.87 g/mol
LogP4.36
Rot. Bonds2

About 1-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea

1-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea (PubChem CID 71598766) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is 1-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea.

Molecular Properties

Compound Name1-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea
PubChem CID71598766
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC Name1-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea
SMILESCC1(C)C[C@@H](NC(=O)Nc2cccc3c2C[C@@H](O)C3)c2ccc(F)c(Cl)c2O1
InChIInChI=1S/C21H22ClFN2O3/c1-21(2)10-17(13-6-7-15(23)18(22)19(13)28-21)25-20(27)24-16-5-3-4-11-8-12(26)9-14(11)16/h3-7,12,17,26H,8-10H2,1-2H3,(H2,24,25,27)/t12-,17+/m0/s1
InChIKeyNXZOBNXJGCHNTQ-YVEFUNNKSA-N
XLogP4.36
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.87
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea?
The IUPAC name of 1-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea (CID 71598766) is 1-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea.
What is the SMILES notation for 1-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea?
The canonical SMILES for 1-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea is CC1(C)C[C@@H](NC(=O)Nc2cccc3c2C[C@@H](O)C3)c2ccc(F)c(Cl)c2O1.
What is the InChIKey of 1-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea?
The InChIKey is NXZOBNXJGCHNTQ-YVEFUNNKSA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c1-21(2)10-17(13-6-7-15(23)18(22)19(13)28-21)25-20(27)24-16-5-3-4-11-8-12(26)9-14(11)16/h3-7,12,17,26H,8-10H2,1-2H3,(H2,24,25,27)/t12-,17+/m0/s1.
What are the key properties of 1-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea?
1-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea has a molecular weight of 404.87 g/mol, XLogP of 4.36, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-8-chloro-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[(2S)-2-hydroxy-2,3-dihydro-1H-inden-4-yl]urea is sourced from PubChem (CID 71598766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).