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

C34H38ClFN6O3 — CID 170095664

About 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

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 (PubChem CID 170095664) has the molecular formula C34H38ClFN6O3 and a molecular weight of 633.17 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170095664
• Molecular Formula: C34H38ClFN6O3
• Molecular Weight: 633.17 g/mol
• Exact Mass: 632.27
• IUPAC Name: 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
• SMILES: CN(C)C1CN(c2nc(N3CC4CC[C@H](C3)N4C(=O)OC(C)(C)C)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1
• InChI: InChI=1S/C34H38ClFN6O3/c1-34(2,3)45-33(44)42-20-10-11-21(42)16-40(15-20)31-26-14-27(35)28(25-13-23(43)12-19-8-6-7-9-24(19)25)29(36)30(26)37-32(38-31)41-17-22(18-41)39(4)5/h6-9,12-14,20-22,43H,10-11,15-18H2,1-5H3/t20-,21?/m1/s1
• InChIKey: MYKVVMJXQASPNI-VQCQRNETSA-N
• XLogP: 6.29
• TPSA: 85.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.17
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(C)C1CN(c2nc(N3CC4CC[C@H](C3)N4C(=O)OC(C)(C)C)c3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c3n2)C1.

What is the InChIKey of 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?

The InChIKey is MYKVVMJXQASPNI-VQCQRNETSA-N. The full InChI is InChI=1S/C34H38ClFN6O3/c1-34(2,3)45-33(44)42-20-10-11-21(42)16-40(15-20)31-26-14-27(35)28(25-13-23(43)12-19-8-6-7-9-24(19)25)29(36)30(26)37-32(38-31)41-17-22(18-41)39(4)5/h6-9,12-14,20-22,43H,10-11,15-18H2,1-5H3/t20-,21?/m1/s1.

What are the key properties of 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?

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 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 (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 is sourced from PubChem (CID 170095664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).