tert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate

C36H39ClN4O5 — CID 118572237

IUPACtert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate
SMILESC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2cccc(Cl)c2c(=O)n1C1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C36H39ClN4O5/c1-22(38-34(43)45-21-28-26-14-7-5-12-24(26)25-13-6-8-15-27(25)28)32-39-30-17-9-16-29(37)31(30)33(42)41(32)23-11-10-19-40(20-18-23)35(44)46-36(2,3)4/h5-9,12-17,22-23,28H,10-11,18-21H2,1-4H3,(H,38,43)/t22-,23?/m0/s1
InChIKeyGSWDWWCIKZRJLH-NQCNTLBGSA-N
MW643.18 g/mol
LogP7.61
Rot. Bonds5

About tert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate

tert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate (PubChem CID 118572237) has the molecular formula C36H39ClN4O5 and a molecular weight of 643.18 g/mol. Its IUPAC name is tert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate
PubChem CID118572237
Molecular FormulaC36H39ClN4O5
Molecular Weight643.18 g/mol
Exact Mass642.26
IUPAC Nametert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate
SMILESC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2cccc(Cl)c2c(=O)n1C1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C36H39ClN4O5/c1-22(38-34(43)45-21-28-26-14-7-5-12-24(26)25-13-6-8-15-27(25)28)32-39-30-17-9-16-29(37)31(30)33(42)41(32)23-11-10-19-40(20-18-23)35(44)46-36(2,3)4/h5-9,12-17,22-23,28H,10-11,18-21H2,1-4H3,(H,38,43)/t22-,23?/m0/s1
InChIKeyGSWDWWCIKZRJLH-NQCNTLBGSA-N
XLogP7.61
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.18
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

tert-butyl 4-[5-chloro-2-[(1S)-1-[(2,6-diamino-5-chloropyrimidin-4-yl)amino]ethyl]-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
CID 118572536
9H-fluoren-9-ylmethyl N-[(1S)-1-(5-chloro-4-oxo-3-piperazin-1-ylquinazolin-2-yl)ethyl]carbamate
CID 154441168
tert-butyl 4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572397
tert-butyl 4-[2-(2-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]piperidine-1-carboxylate
CID 118578181
4-[5-chloro-2-[1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]butylcarbamic acid
CID 118573671
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-4-oxo-2-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]quinazolin-3-yl]azepane-1-carboxylate
CID 118578140
tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 123348346
tert-butyl N-[3-[2-[(1S)-1-aminoethyl]-5-chloro-4-oxoquinazolin-3-yl]cyclobutyl]carbamate
CID 154441395
tert-butyl 4-[5-chloro-2-[cyclopropyl-(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-8-fluoro-4-oxoquinazolin-3-yl]piperazine-1-carboxylate
CID 118572426
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 169448611
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate (CID 118572237) is tert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate is C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1nc2cccc(Cl)c2c(=O)n1C1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate?
The InChIKey is GSWDWWCIKZRJLH-NQCNTLBGSA-N. The full InChI is InChI=1S/C36H39ClN4O5/c1-22(38-34(43)45-21-28-26-14-7-5-12-24(26)25-13-6-8-15-27(25)28)32-39-30-17-9-16-29(37)31(30)33(42)41(32)23-11-10-19-40(20-18-23)35(44)46-36(2,3)4/h5-9,12-17,22-23,28H,10-11,18-21H2,1-4H3,(H,38,43)/t22-,23?/m0/s1.
What are the key properties of tert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate?
tert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate has a molecular weight of 643.18 g/mol, XLogP of 7.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-chloro-2-[(1S)-1-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]-4-oxoquinazolin-3-yl]azepane-1-carboxylate is sourced from PubChem (CID 118572237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).