tert-butyl 4-[[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate

C23H31FN4O4 — CID 171479849

IUPACtert-butyl 4-[[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]2)CC1
InChIInChI=1S/C23H31FN4O4/c1-23(2,3)32-22(30)28-8-6-14(7-9-28)12-25-21-26-18-11-16(31-13-15-4-5-15)10-17(24)19(18)20(29)27-21/h10-11,14-15H,4-9,12-13H2,1-3H3,(H2,25,26,27,29)
InChIKeySGVMRQBGBOVNDN-UHFFFAOYSA-N
MW446.52 g/mol
LogP3.91
Rot. Bonds6

About tert-butyl 4-[[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 171479849) has the molecular formula C23H31FN4O4 and a molecular weight of 446.52 g/mol. Its IUPAC name is tert-butyl 4-[[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate
PubChem CID171479849
Molecular FormulaC23H31FN4O4
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC Nametert-butyl 4-[[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]2)CC1
InChIInChI=1S/C23H31FN4O4/c1-23(2,3)32-22(30)28-8-6-14(7-9-28)12-25-21-26-18-11-16(31-13-15-4-5-15)10-17(24)19(18)20(29)27-21/h10-11,14-15H,4-9,12-13H2,1-3H3,(H2,25,26,27,29)
InChIKeySGVMRQBGBOVNDN-UHFFFAOYSA-N
XLogP3.91
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[[1-(1-methylpyrrole-3-carbonyl)piperidin-4-yl]methylamino]-3H-quinazolin-4-one
CID 176912149
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane
CID 170749282
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 170749178
tert-butyl 4-[(4-amino-3-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 164576765
7-(cyclopropylmethoxy)-5-fluoro-2-[2-(1-heptan-4-ylpiperidin-4-yl)ethyl]-3H-quinazolin-4-one
CID 174314073
ethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]-3H-benzimidazole-5-carboxylate
CID 69066675
tert-butyl 4-[(3-amino-1,2,4-benzotriazin-6-yl)oxymethyl]piperidine-1-carboxylate
CID 69318255
ethane;4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde
CID 170748979
tert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171204
tert-butyl 4-[(2,6-difluoro-4-pyridin-4-ylphenoxy)methyl]piperidine-1-carboxylate
CID 44610578
tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane
CID 157158385
tert-butyl 4-[[4-(5-fluoro-1,3-benzoxazol-2-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 90467664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate (CID 171479849) is tert-butyl 4-[[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is SGVMRQBGBOVNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4O4/c1-23(2,3)32-22(30)28-8-6-14(7-9-28)12-25-21-26-18-11-16(31-13-15-4-5-15)10-17(24)19(18)20(29)27-21/h10-11,14-15H,4-9,12-13H2,1-3H3,(H2,25,26,27,29).
What are the key properties of tert-butyl 4-[[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 446.52 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 171479849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).