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

C34H39ClFN5O4 — CID 175744405

About 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

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 (PubChem CID 175744405) has the molecular formula C34H39ClFN5O4 and a molecular weight of 636.17 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 175744405
• Molecular Formula: C34H39ClFN5O4
• Molecular Weight: 636.17 g/mol
• Exact Mass: 635.27
• IUPAC Name: 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
• SMILES: CN(C)CCCn1c(=O)nc(N2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c21
• InChI: InChI=1S/C34H39ClFN5O4/c1-34(2,3)45-33(44)41-21-11-12-22(41)19-39(18-21)31-26-17-27(35)28(25-16-23(42)15-20-9-6-7-10-24(20)25)29(36)30(26)40(32(43)37-31)14-8-13-38(4)5/h6-7,9-10,15-17,21-22,42H,8,11-14,18-19H2,1-5H3/t21-,22+
• InChIKey: DQYRRGUQNRSAHL-SZPZYZBQSA-N
• XLogP: 6.25
• TPSA: 91.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.17
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(C)CCCn1c(=O)nc(N2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c21.

What is the InChIKey of 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?

The InChIKey is DQYRRGUQNRSAHL-SZPZYZBQSA-N. The full InChI is InChI=1S/C34H39ClFN5O4/c1-34(2,3)45-33(44)41-21-11-12-22(41)19-39(18-21)31-26-17-27(35)28(25-16-23(42)15-20-9-6-7-10-24(20)25)29(36)30(26)40(32(43)37-31)14-8-13-38(4)5/h6-7,9-10,15-17,21-22,42H,8,11-14,18-19H2,1-5H3/t21-,22+.

What are the key properties of 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?

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 has a molecular weight of 636.17 g/mol, XLogP of 6.25, 6 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-1-[3-(dimethylamino)propyl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-oxoquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175744405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).