[(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid

C23H25FN2O4 — CID 170451471

IUPAC[(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid
SMILESC[C@@H]1CO[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C[C@@H]1NC(=O)O
InChIInChI=1S/C23H25FN2O4/c1-14-13-30-20(12-19(14)25-23(28)29)22(27)26-11-10-15-4-2-3-5-18(15)21(26)16-6-8-17(24)9-7-16/h2-9,14,19-21,25H,10-13H2,1H3,(H,28,29)/t14-,19+,20-,21+/m1/s1
InChIKeyZAAGGKCREVUZAL-ZQEFQCJFSA-N
MW412.46 g/mol
LogP3.36
Rot. Bonds3

About [(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid

[(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid (PubChem CID 170451471) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is [(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid.

Molecular Properties

Compound Name[(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid
PubChem CID170451471
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name[(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid
SMILESC[C@@H]1CO[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C[C@@H]1NC(=O)O
InChIInChI=1S/C23H25FN2O4/c1-14-13-30-20(12-19(14)25-23(28)29)22(27)26-11-10-15-4-2-3-5-18(15)21(26)16-6-8-17(24)9-7-16/h2-9,14,19-21,25H,10-13H2,1H3,(H,28,29)/t14-,19+,20-,21+/m1/s1
InChIKeyZAAGGKCREVUZAL-ZQEFQCJFSA-N
XLogP3.36
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,4S,5S)-5-(difluoromethoxy)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid
CID 170451541
[(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamic acid
CID 170451480
[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-prop-2-ynoxyoxan-4-yl]carbamic acid
CID 170451561
[(1S,4S,6R)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401865
[(2R,4S,5R)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-[(2S)-1,1,1-trifluoro-3-hydroxypropan-2-yl]oxyoxan-4-yl]carbamic acid
CID 174158020
N-[(3R,4S,6R)-4-amino-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]acetamide
CID 163402106
[(3aR,6R,7aS)-2,3a,4,6,7,7a-hexahydro-1H-pyrano[4,3-d][1,3]oxazol-6-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170536918
tert-butyl N-[(4R,6R)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-hydroxyoxan-3-yl]carbamate
CID 163402434
[(2R,4R,5R)-5-fluoro-4-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 169221338
[(2S,4S)-5-ethylidene-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-4-yl]carbamic acid
CID 174158024
(3aS,6R,7aS)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3a,4,6,7,7a-hexahydropyrano[4,3-d][1,3]oxazol-2-one
CID 163402055
[(4aR,7R,8aS)-1,4-dimethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170536888

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid?
The IUPAC name of [(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid (CID 170451471) is [(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid.
What is the SMILES notation for [(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid?
The canonical SMILES for [(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid is C[C@@H]1CO[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C[C@@H]1NC(=O)O.
What is the InChIKey of [(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid?
The InChIKey is ZAAGGKCREVUZAL-ZQEFQCJFSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-14-13-30-20(12-19(14)25-23(28)29)22(27)26-11-10-15-4-2-3-5-18(15)21(26)16-6-8-17(24)9-7-16/h2-9,14,19-21,25H,10-13H2,1H3,(H,28,29)/t14-,19+,20-,21+/m1/s1.
What are the key properties of [(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid?
[(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid has a molecular weight of 412.46 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid is sourced from PubChem (CID 170451471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).