tert-butyl (1S,5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-2-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C34H38ClFN6O3 — CID 175961427

IUPACtert-butyl (1S,5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-2-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(C)C1CN(c2nc(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)c3cc(Cl)c(-c4cc5ccccc5cc4O)c(F)c3n2)C1
InChIInChI=1S/C34H38ClFN6O3/c1-34(2,3)45-33(44)42-21-10-11-22(42)16-40(15-21)31-25-14-26(35)28(24-12-19-8-6-7-9-20(19)13-27(24)43)29(36)30(25)37-32(38-31)41-17-23(18-41)39(4)5/h6-9,12-14,21-23,43H,10-11,15-18H2,1-5H3/t21-,22+
InChIKeyAFZXRFHCJJMHLU-SZPZYZBQSA-N
MW633.17 g/mol
LogP6.29
Rot. Bonds4

About tert-butyl (1S,5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-2-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-2-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175961427) has the molecular formula C34H38ClFN6O3 and a molecular weight of 633.17 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-2-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-2-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID175961427
Molecular FormulaC34H38ClFN6O3
Molecular Weight633.17 g/mol
Exact Mass632.27
IUPAC Nametert-butyl (1S,5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-2-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(C)C1CN(c2nc(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)c3cc(Cl)c(-c4cc5ccccc5cc4O)c(F)c3n2)C1
InChIInChI=1S/C34H38ClFN6O3/c1-34(2,3)45-33(44)42-21-10-11-22(42)16-40(15-21)31-25-14-26(35)28(24-12-19-8-6-7-9-20(19)13-27(24)43)29(36)30(25)37-32(38-31)41-17-23(18-41)39(4)5/h6-9,12-14,21-23,43H,10-11,15-18H2,1-5H3/t21-,22+
InChIKeyAFZXRFHCJJMHLU-SZPZYZBQSA-N
XLogP6.29
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.17
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1S,5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-2-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170095664
tert-butyl (1R,5S)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175961471
tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 178152551
4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-4-[(1S,5R)-8-ethanimidoyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 175744424
tert-butyl (1R,5S)-3-[2,6-dichloro-8-fluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175744417
tert-butyl 3-[6-chloro-2,8-difluoro-7-[3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 165123781
tert-butyl 3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-7-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170100653
1-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]azetidine-3-carboxamide
CID 175442740
tert-butyl 3-[2,6-dichloro-8-fluoro-7-[7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170103358
tert-butyl (1S,5R)-3-[6-chloro-1-[3-(dimethylamino)propyl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175744405
tert-butyl 3-(2,6-dichloro-8-fluoro-7-methylquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170103254
4-[6-chloro-4-[(4S)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 175961439

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-2-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-2-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 175961427) is tert-butyl (1S,5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-2-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-2-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-2-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CN(C)C1CN(c2nc(N3C[C@H]4CC[C@@H](C3)N4C(=O)OC(C)(C)C)c3cc(Cl)c(-c4cc5ccccc5cc4O)c(F)c3n2)C1.
What is the InChIKey of tert-butyl (1S,5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-2-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is AFZXRFHCJJMHLU-SZPZYZBQSA-N. The full InChI is InChI=1S/C34H38ClFN6O3/c1-34(2,3)45-33(44)42-21-10-11-22(42)16-40(15-21)31-25-14-26(35)28(24-12-19-8-6-7-9-20(19)13-27(24)43)29(36)30(25)37-32(38-31)41-17-23(18-41)39(4)5/h6-9,12-14,21-23,43H,10-11,15-18H2,1-5H3/t21-,22+.
What are the key properties of tert-butyl (1S,5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-2-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-2-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 633.17 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-2-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175961427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).