1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C34H42ClF2N7O3 — CID 146658770

About 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 146658770) has the molecular formula C34H42ClF2N7O3 and a molecular weight of 670.21 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 146658770
• Molecular Formula: C34H42ClF2N7O3
• Molecular Weight: 670.21 g/mol
• Exact Mass: 669.30
• IUPAC Name: 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(F)cccc4N4OC(C)(C)C(C)(C)O4)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C34H42ClF2N7O3/c1-10-26(45)42-15-20(3)43(16-19(42)2)31-22-14-23(35)27(29(37)30(22)38-32(39-31)41-17-21(18-41)40(8)9)28-24(36)12-11-13-25(28)44-46-33(4,5)34(6,7)47-44/h10-14,19-21H,1,15-18H2,2-9H3/t19-,20+/m1/s1
• InChIKey: BTXNWNZVHMYSFH-UXHICEINSA-N
• XLogP: 5.83
• TPSA: 77.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.21
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 146658770) is 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(N3CC(N(C)C)C3)nc3c(F)c(-c4c(F)cccc4N4OC(C)(C)C(C)(C)O4)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is BTXNWNZVHMYSFH-UXHICEINSA-N. The full InChI is InChI=1S/C34H42ClF2N7O3/c1-10-26(45)42-15-20(3)43(16-19(42)2)31-22-14-23(35)27(29(37)30(22)38-32(39-31)41-17-21(18-41)40(8)9)28-24(36)12-11-13-25(28)44-46-33(4,5)34(6,7)47-44/h10-14,19-21H,1,15-18H2,2-9H3/t19-,20+/m1/s1.

What are the key properties of 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 670.21 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,5S)-4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxazolidin-2-yl)phenyl]quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146658770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).