tert-butyl 4-[5-chloro-2-[cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate

C36H37ClFN5O5 — CID 118572426

IUPACtert-butyl 4-[5-chloro-2-[cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(n2c(C(NC(=O)OCC3c4ccccc4-c4ccccc43)C3CC3)nc3c(F)ccc(Cl)c3c2=O)CC1
InChIInChI=1S/C36H37ClFN5O5/c1-36(2,3)48-35(46)41-16-18-42(19-17-41)43-32(39-31-28(38)15-14-27(37)29(31)33(43)44)30(21-12-13-21)40-34(45)47-20-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-11,14-15,21,26,30H,12-13,16-20H2,1-3H3,(H,40,45)
InChIKeyREPHWNOQELKLJT-UHFFFAOYSA-N
MW674.17 g/mol
LogP6.37
Rot. Bonds6

About tert-butyl 4-[5-chloro-2-[cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[5-chloro-2-[cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate (PubChem CID 118572426) has the molecular formula C36H37ClFN5O5 and a molecular weight of 674.17 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-2-[cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-2-[cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
PubChem CID118572426
Molecular FormulaC36H37ClFN5O5
Molecular Weight674.17 g/mol
Exact Mass673.25
IUPAC Nametert-butyl 4-[5-chloro-2-[cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(n2c(C(NC(=O)OCC3c4ccccc4-c4ccccc43)C3CC3)nc3c(F)ccc(Cl)c3c2=O)CC1
InChIInChI=1S/C36H37ClFN5O5/c1-36(2,3)48-35(46)41-16-18-42(19-17-41)43-32(39-31-28(38)15-14-27(37)29(31)33(43)44)30(21-12-13-21)40-34(45)47-20-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-11,14-15,21,26,30H,12-13,16-20H2,1-3H3,(H,40,45)
InChIKeyREPHWNOQELKLJT-UHFFFAOYSA-N
XLogP6.37
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.17
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572397
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
tert-butyl N-[3-[5-chloro-2-[(S)-cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4-oxoquinazolin-3-yl]propyl]-N-methylcarbamate
CID 118573787
tert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate
CID 118572237
9H-fluoren-9-ylmethyl N-[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)ethyl]carbamate
CID 154441168
tert-butyl 4-[2-(1-aminopropyl)-5-chloro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572146
tert-butyl (1S,5R)-6-[2-[(1S)-1-aminoethyl]-5-chloro-8-fluoro-4-oxoquinazolin-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 118572206
tert-butyl N-[(S)-[3-(3-carbamoylphenyl)-5,8-dichloro-4-oxoquinazolin-2-yl]-cyclopropylmethyl]carbamate
CID 141477808
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 24729673
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)azetidine-1-carboxylate
CID 163288237
ethyl 4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 66854441
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]propanoic acid
CID 169025179

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-2-[cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-2-[cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate (CID 118572426) is tert-butyl 4-[5-chloro-2-[cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-2-[cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-2-[cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(n2c(C(NC(=O)OCC3c4ccccc4-c4ccccc43)C3CC3)nc3c(F)ccc(Cl)c3c2=O)CC1.
What is the InChIKey of tert-butyl 4-[5-chloro-2-[cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?
The InChIKey is REPHWNOQELKLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClFN5O5/c1-36(2,3)48-35(46)41-16-18-42(19-17-41)43-32(39-31-28(38)15-14-27(37)29(31)33(43)44)30(21-12-13-21)40-34(45)47-20-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-11,14-15,21,26,30H,12-13,16-20H2,1-3H3,(H,40,45).
What are the key properties of tert-butyl 4-[5-chloro-2-[cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-chloro-2-[cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate has a molecular weight of 674.17 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-2-[cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118572426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).