oxocan-2-ylmethyl N-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate

C27H31FN4O4 — CID 143198649

IUPACoxocan-2-ylmethyl N-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate
SMILESO=C(NC1CCN(c2nc(-c3ccccc3O)nc3ccc(F)cc23)C1)OCC1CCCCCCO1
InChIInChI=1S/C27H31FN4O4/c28-18-10-11-23-22(15-18)26(31-25(30-23)21-8-4-5-9-24(21)33)32-13-12-19(16-32)29-27(34)36-17-20-7-3-1-2-6-14-35-20/h4-5,8-11,15,19-20,33H,1-3,6-7,12-14,16-17H2,(H,29,34)
InChIKeyMCDUMDNNPFPNSY-UHFFFAOYSA-N
MW494.57 g/mol
LogP4.80
Rot. Bonds5

About oxocan-2-ylmethyl N-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate

oxocan-2-ylmethyl N-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 143198649) has the molecular formula C27H31FN4O4 and a molecular weight of 494.57 g/mol. Its IUPAC name is oxocan-2-ylmethyl N-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nameoxocan-2-ylmethyl N-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID143198649
Molecular FormulaC27H31FN4O4
Molecular Weight494.57 g/mol
Exact Mass494.23
IUPAC Nameoxocan-2-ylmethyl N-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate
SMILESO=C(NC1CCN(c2nc(-c3ccccc3O)nc3ccc(F)cc23)C1)OCC1CCCCCCO1
InChIInChI=1S/C27H31FN4O4/c28-18-10-11-23-22(15-18)26(31-25(30-23)21-8-4-5-9-24(21)33)32-13-12-19(16-32)29-27(34)36-17-20-7-3-1-2-6-14-35-20/h4-5,8-11,15,19-20,33H,1-3,6-7,12-14,16-17H2,(H,29,34)
InChIKeyMCDUMDNNPFPNSY-UHFFFAOYSA-N
XLogP4.80
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[(3R)-3-aminopyrrolidin-1-yl]-7-methylquinazolin-2-yl]phenol;oxan-2-ylmethyl N-[1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 159340061
bis([(3S)-oxolan-3-yl] N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate);hydrochloride
CID 160664254
2-[4-[(3R)-3-aminopyrrolidin-1-yl]-6-fluoroquinazolin-2-yl]phenol;N-[(3R)-1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-hydroxyacetamide
CID 160880378
ethyl N-[(3R)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 135410876
2-methoxyethyl N-[(3S)-1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]carbamate
CID 135771832
tert-butyl-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamic acid
CID 136658391
2-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)phenol;2-methylpropyl carbamate
CID 143465403
2-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)phenol;pyridine-4-carboxamide
CID 143244744
1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]-N-methylpyrrolidine-2-carboxamide
CID 135984599
bis((2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one);hydrochloride
CID 158205493
2-hydroxy-N-[1-[2-(2-hydroxyphenyl)-7-methylquinazolin-4-yl]pyrrolidin-3-yl]-4,4-dimethylpentanamide
CID 143198505
(2R)-1-[4-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-2-hydroxy-4,4-dimethylpentan-1-one;molecular hydrogen
CID 161039660

Frequently Asked Questions

What is the IUPAC name of oxocan-2-ylmethyl N-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of oxocan-2-ylmethyl N-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate (CID 143198649) is oxocan-2-ylmethyl N-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for oxocan-2-ylmethyl N-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for oxocan-2-ylmethyl N-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate is O=C(NC1CCN(c2nc(-c3ccccc3O)nc3ccc(F)cc23)C1)OCC1CCCCCCO1.
What is the InChIKey of oxocan-2-ylmethyl N-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is MCDUMDNNPFPNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O4/c28-18-10-11-23-22(15-18)26(31-25(30-23)21-8-4-5-9-24(21)33)32-13-12-19(16-32)29-27(34)36-17-20-7-3-1-2-6-14-35-20/h4-5,8-11,15,19-20,33H,1-3,6-7,12-14,16-17H2,(H,29,34).
What are the key properties of oxocan-2-ylmethyl N-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate?
oxocan-2-ylmethyl N-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 494.57 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxocan-2-ylmethyl N-[1-[6-fluoro-2-(2-hydroxyphenyl)quinazolin-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 143198649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).