tert-butyl (1S,4S)-5-[4-[3-chloro-4-(cyclopropylmethoxy)-2-fluoroanilino]-7-fluoroquinazolin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C28H30ClF2N5O3 — CID 166540174

About tert-butyl (1S,4S)-5-[4-[3-chloro-4-(cyclopropylmethoxy)-2-fluoroanilino]-7-fluoroquinazolin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[4-[3-chloro-4-(cyclopropylmethoxy)-2-fluoroanilino]-7-fluoroquinazolin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 166540174) has the molecular formula C28H30ClF2N5O3 and a molecular weight of 558.03 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[4-[3-chloro-4-(cyclopropylmethoxy)-2-fluoroanilino]-7-fluoroquinazolin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[4-[3-chloro-4-(cyclopropylmethoxy)-2-fluoroanilino]-7-fluoroquinazolin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 166540174
• Molecular Formula: C28H30ClF2N5O3
• Molecular Weight: 558.03 g/mol
• Exact Mass: 557.20
• IUPAC Name: tert-butyl (1S,4S)-5-[4-[3-chloro-4-(cyclopropylmethoxy)-2-fluoroanilino]-7-fluoroquinazolin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1cc2c(Nc3ccc(OCC4CC4)c(Cl)c3F)ncnc2cc1F
• InChI: InChI=1S/C28H30ClF2N5O3/c1-28(2,3)39-27(37)36-12-16-8-17(36)11-35(16)22-9-18-21(10-19(22)30)32-14-33-26(18)34-20-6-7-23(24(29)25(20)31)38-13-15-4-5-15/h6-7,9-10,14-17H,4-5,8,11-13H2,1-3H3,(H,32,33,34)/t16-,17-/m0/s1
• InChIKey: HEZGJQAIFCGOJV-IRXDYDNUSA-N
• XLogP: 6.29
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.03
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[4-[3-chloro-4-(cyclopropylmethoxy)-2-fluoroanilino]-7-fluoroquinazolin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[4-[3-chloro-4-(cyclopropylmethoxy)-2-fluoroanilino]-7-fluoroquinazolin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 166540174) is tert-butyl (1S,4S)-5-[4-[3-chloro-4-(cyclopropylmethoxy)-2-fluoroanilino]-7-fluoroquinazolin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[4-[3-chloro-4-(cyclopropylmethoxy)-2-fluoroanilino]-7-fluoroquinazolin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[4-[3-chloro-4-(cyclopropylmethoxy)-2-fluoroanilino]-7-fluoroquinazolin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1cc2c(Nc3ccc(OCC4CC4)c(Cl)c3F)ncnc2cc1F.

What is the InChIKey of tert-butyl (1S,4S)-5-[4-[3-chloro-4-(cyclopropylmethoxy)-2-fluoroanilino]-7-fluoroquinazolin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is HEZGJQAIFCGOJV-IRXDYDNUSA-N. The full InChI is InChI=1S/C28H30ClF2N5O3/c1-28(2,3)39-27(37)36-12-16-8-17(36)11-35(16)22-9-18-21(10-19(22)30)32-14-33-26(18)34-20-6-7-23(24(29)25(20)31)38-13-15-4-5-15/h6-7,9-10,14-17H,4-5,8,11-13H2,1-3H3,(H,32,33,34)/t16-,17-/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[4-[3-chloro-4-(cyclopropylmethoxy)-2-fluoroanilino]-7-fluoroquinazolin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[4-[3-chloro-4-(cyclopropylmethoxy)-2-fluoroanilino]-7-fluoroquinazolin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 558.03 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[4-[3-chloro-4-(cyclopropylmethoxy)-2-fluoroanilino]-7-fluoroquinazolin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 166540174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).