1-[(4R)-7,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea

C21H21F2N3O3 — CID 71611907

IUPAC1-[(4R)-7,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea
SMILESCC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CC3)c2ccc(F)c(F)c2O1
InChIInChI=1S/C21H21F2N3O3/c1-21(2)10-16(13-6-7-14(22)18(23)19(13)29-21)26-20(28)24-12-5-3-11-4-8-17(27)25-15(11)9-12/h3,5-7,9,16H,4,8,10H2,1-2H3,(H,25,27)(H2,24,26,28)/t16-/m1/s1
InChIKeyUDVRSQKMFMPYID-MRXNPFEDSA-N
MW401.41 g/mol
LogP4.27
Rot. Bonds2

About 1-[(4R)-7,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea

1-[(4R)-7,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea (PubChem CID 71611907) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is 1-[(4R)-7,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea.

Molecular Properties

Compound Name1-[(4R)-7,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea
PubChem CID71611907
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name1-[(4R)-7,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea
SMILESCC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CC3)c2ccc(F)c(F)c2O1
InChIInChI=1S/C21H21F2N3O3/c1-21(2)10-16(13-6-7-14(22)18(23)19(13)29-21)26-20(28)24-12-5-3-11-4-8-17(27)25-15(11)9-12/h3,5-7,9,16H,4,8,10H2,1-2H3,(H,25,27)(H2,24,26,28)/t16-/m1/s1
InChIKeyUDVRSQKMFMPYID-MRXNPFEDSA-N
XLogP4.27
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methyl-2-oxo-1,4-dihydroquinazolin-7-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea
CID 71611619
1-[(4R)-7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 71611910
1-(1-methyl-2-oxo-3,4-dihydroquinazolin-5-yl)-3-[(2R,4R)-2-methyl-2-(trifluoromethyl)-3,4-dihydrochromen-4-yl]urea
CID 71611615
N-(4-(trifluoromethyl)phenyl)spiro[chroman-2,4'-piperidine]-1'-carboxamide
CID 72205120
6-fluoro-N-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
CID 72205121
8-fluoro-N-[4-(trifluoromethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
CID 72205303
8-fluoro-4-oxo-N-[4-(trifluoromethyl)phenyl]spiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 72205306
1-[(4R)-6-fluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea
CID 71610544
1-[(4R)-6,8-difluoro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea
CID 71610545
1-[(4R)-6-fluoro-2,2-bis(methoxymethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea
CID 71610546
1-[(4R)-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea
CID 71610547
1-[(4R)-7,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(1-methyl-2-oxoquinolin-5-yl)urea
CID 71610548

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-7,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea?
The IUPAC name of 1-[(4R)-7,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea (CID 71611907) is 1-[(4R)-7,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea.
What is the SMILES notation for 1-[(4R)-7,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea?
The canonical SMILES for 1-[(4R)-7,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea is CC1(C)C[C@@H](NC(=O)Nc2ccc3c(c2)NC(=O)CC3)c2ccc(F)c(F)c2O1.
What is the InChIKey of 1-[(4R)-7,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea?
The InChIKey is UDVRSQKMFMPYID-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-21(2)10-16(13-6-7-14(22)18(23)19(13)29-21)26-20(28)24-12-5-3-11-4-8-17(27)25-15(11)9-12/h3,5-7,9,16H,4,8,10H2,1-2H3,(H,25,27)(H2,24,26,28)/t16-/m1/s1.
What are the key properties of 1-[(4R)-7,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea?
1-[(4R)-7,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea has a molecular weight of 401.41 g/mol, XLogP of 4.27, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-7,8-difluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(2-oxo-3,4-dihydro-1H-quinolin-7-yl)urea is sourced from PubChem (CID 71611907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).