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

C35H40ClFN6O3 — CID 175961471

IUPACtert-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
SMILESCc1cccc2cc(O)cc(-c3c(Cl)cc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(N5CC(N(C)C)C5)nc4c3F)c12
InChIInChI=1S/C35H40ClFN6O3/c1-19-8-7-9-20-12-24(44)13-25(28(19)20)29-27(36)14-26-31(30(29)37)38-33(42-17-23(18-42)40(5)6)39-32(26)41-15-21-10-11-22(16-41)43(21)34(45)46-35(2,3)4/h7-9,12-14,21-23,44H,10-11,15-18H2,1-6H3/t21-,22+
InChIKeyBCMNBLIKDSPKOM-SZPZYZBQSA-N
MW647.20 g/mol
LogP6.59
Rot. Bonds4

About 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

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 (PubChem CID 175961471) has the molecular formula C35H40ClFN6O3 and a molecular weight of 647.20 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID175961471
Molecular FormulaC35H40ClFN6O3
Molecular Weight647.20 g/mol
Exact Mass646.28
IUPAC Nametert-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
SMILESCc1cccc2cc(O)cc(-c3c(Cl)cc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(N5CC(N(C)C)C5)nc4c3F)c12
InChIInChI=1S/C35H40ClFN6O3/c1-19-8-7-9-20-12-24(44)13-25(28(19)20)29-27(36)14-26-31(30(29)37)38-33(42-17-23(18-42)40(5)6)39-32(26)41-15-21-10-11-22(16-41)43(21)34(45)46-35(2,3)4/h7-9,12-14,21-23,44H,10-11,15-18H2,1-6H3/t21-,22+
InChIKeyBCMNBLIKDSPKOM-SZPZYZBQSA-N
XLogP6.59
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.20
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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 (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
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
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 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 178152551
tert-butyl 3-[8-fluoro-7-(3-hydroxy-8-methylnaphthalen-1-yl)-2-(2-oxoethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 168999918
4-[6-chloro-4-[(1R)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170094405
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
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 N-[1-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]iminothian-4-yl]carbamate
CID 170387409
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
4-[6-chloro-4-(2,6-diazatricyclo[3.3.1.13,7]decan-2-yl)-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170086937

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc2cc(O)cc(-c3c(Cl)cc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(N5CC(N(C)C)C5)nc4c3F)c12.
What is the InChIKey of 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?
The InChIKey is BCMNBLIKDSPKOM-SZPZYZBQSA-N. The full InChI is InChI=1S/C35H40ClFN6O3/c1-19-8-7-9-20-12-24(44)13-25(28(19)20)29-27(36)14-26-31(30(29)37)38-33(42-17-23(18-42)40(5)6)39-32(26)41-15-21-10-11-22(16-41)43(21)34(45)46-35(2,3)4/h7-9,12-14,21-23,44H,10-11,15-18H2,1-6H3/t21-,22+.
What are the key properties of 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?
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 has a molecular weight of 647.20 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175961471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).