molecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate

C24H31FN4O3 — CID 160996123

IUPACmolecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
SMILESCc1ccc2c(N3CC[C@@H](CNC(=O)OC(C)C)C3)nc(-c3c(O)cccc3F)nc2c1.[H][H].[H][H]
InChIInChI=1S/C24H27FN4O3.2H2/c1-14(2)32-24(31)26-12-16-9-10-29(13-16)23-17-8-7-15(3)11-19(17)27-22(28-23)21-18(25)5-4-6-20(21)30;;/h4-8,11,14,16,30H,9-10,12-13H2,1-3H3,(H,26,31);2*1H/t16-;;/m0../s1
InChIKeyTVGOWOVQQPHUKC-SQKCAUCHSA-N
MW442.54 g/mol
LogP4.90
Rot. Bonds5

About molecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate

molecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 160996123) has the molecular formula C24H31FN4O3 and a molecular weight of 442.54 g/mol. Its IUPAC name is molecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Namemolecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID160996123
Molecular FormulaC24H31FN4O3
Molecular Weight442.54 g/mol
Exact Mass442.24
IUPAC Namemolecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
SMILESCc1ccc2c(N3CC[C@@H](CNC(=O)OC(C)C)C3)nc(-c3c(O)cccc3F)nc2c1.[H][H].[H][H]
InChIInChI=1S/C24H27FN4O3.2H2/c1-14(2)32-24(31)26-12-16-9-10-29(13-16)23-17-8-7-15(3)11-19(17)27-22(28-23)21-18(25)5-4-6-20(21)30;;/h4-8,11,14,16,30H,9-10,12-13H2,1-3H3,(H,26,31);2*1H/t16-;;/m0../s1
InChIKeyTVGOWOVQQPHUKC-SQKCAUCHSA-N
XLogP4.90
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylpropyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate;molecular hydrogen
CID 159626293
molecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 158588972
bis(ethyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride
CID 159659736
[(3S)-oxolan-3-yl] N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 143245136
N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate
CID 137227865
molecular hydrogen;propan-2-yl N-[[(3S)-1-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate
CID 157251616
molecular hydrogen;propyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 160934075
tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 136649228
2-[4-[3-(ethylamino)pyrrolidin-1-yl]-7-methylquinazolin-2-yl]-3-fluorophenol
CID 141177982
N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]pyridine-3-carboxamide;molecular hydrogen
CID 161087632
2-[4-(4-aminopiperidin-1-yl)-7-methylquinazolin-2-yl]-3-fluorophenol;tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate
CID 159190379
2-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide
CID 140544628

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of molecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate (CID 160996123) is molecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for molecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for molecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate is Cc1ccc2c(N3CC[C@@H](CNC(=O)OC(C)C)C3)nc(-c3c(O)cccc3F)nc2c1.[H][H].[H][H].
What is the InChIKey of molecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is TVGOWOVQQPHUKC-SQKCAUCHSA-N. The full InChI is InChI=1S/C24H27FN4O3.2H2/c1-14(2)32-24(31)26-12-16-9-10-29(13-16)23-17-8-7-15(3)11-19(17)27-22(28-23)21-18(25)5-4-6-20(21)30;;/h4-8,11,14,16,30H,9-10,12-13H2,1-3H3,(H,26,31);2*1H/t16-;;/m0../s1.
What are the key properties of molecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate?
molecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 442.54 g/mol, XLogP of 4.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 160996123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).