N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate

C22H22FN4O3- — CID 137227865

IUPACN-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate
SMILESCc1ccc2c(N3CCC[C@@H](CNC(=O)[O-])C3)nc(-c3c(O)cccc3F)nc2c1
InChIInChI=1S/C22H23FN4O3/c1-13-7-8-15-17(10-13)25-20(19-16(23)5-2-6-18(19)28)26-21(15)27-9-3-4-14(12-27)11-24-22(29)30/h2,5-8,10,14,24,28H,3-4,9,11-12H2,1H3,(H,29,30)/p-1/t14-/m0/s1
InChIKeySYXBFXJEMVELAV-AWEZNQCLSA-M
MW409.44 g/mol
LogP2.60
Rot. Bonds4

About N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate

N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate (PubChem CID 137227865) has the molecular formula C22H22FN4O3- and a molecular weight of 409.44 g/mol. Its IUPAC name is N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound NameN-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate
PubChem CID137227865
Molecular FormulaC22H22FN4O3-
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC NameN-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate
SMILESCc1ccc2c(N3CCC[C@@H](CNC(=O)[O-])C3)nc(-c3c(O)cccc3F)nc2c1
InChIInChI=1S/C22H23FN4O3/c1-13-7-8-15-17(10-13)25-20(19-16(23)5-2-6-18(19)28)26-21(15)27-9-3-4-14(12-27)11-24-22(29)30/h2,5-8,10,14,24,28H,3-4,9,11-12H2,1H3,(H,29,30)/p-1/t14-/m0/s1
InChIKeySYXBFXJEMVELAV-AWEZNQCLSA-M
XLogP2.60
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

bis(ethyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride
CID 159659736
molecular hydrogen;propan-2-yl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 160996123
2-methylpropyl N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate;molecular hydrogen
CID 159626293
[(3S)-oxolan-3-yl] N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 143245136
2-[4-[3-(ethylamino)pyrrolidin-1-yl]-7-methylquinazolin-2-yl]-3-fluorophenol
CID 141177982
tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 136649228
2-[4-[(3S)-3-(aminomethyl)piperidin-1-yl]-7-methylquinazolin-2-yl]phenol;tert-butyl N-[[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate
CID 158402880
bis([(3R)-oxolan-3-yl] N-[[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate);hydrochloride
CID 159956907
2-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide
CID 140544628
N-[(3R)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]pyridine-3-carboxamide;molecular hydrogen
CID 161087632
molecular hydrogen;propan-2-yl N-[[(3S)-1-[7-methyl-2-(2-methylphenyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate
CID 157251616
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

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate (CID 137227865) is N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate is Cc1ccc2c(N3CCC[C@@H](CNC(=O)[O-])C3)nc(-c3c(O)cccc3F)nc2c1.
What is the InChIKey of N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate?
The InChIKey is SYXBFXJEMVELAV-AWEZNQCLSA-M. The full InChI is InChI=1S/C22H23FN4O3/c1-13-7-8-15-17(10-13)25-20(19-16(23)5-2-6-18(19)28)26-21(15)27-9-3-4-14(12-27)11-24-22(29)30/h2,5-8,10,14,24,28H,3-4,9,11-12H2,1H3,(H,29,30)/p-1/t14-/m0/s1.
What are the key properties of N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate?
N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate has a molecular weight of 409.44 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 137227865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).