tert-butyl (3S)-4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate

C18H20BrClFIN4O2 — CID 146652147

IUPACtert-butyl (3S)-4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(Cl)nc2c(F)c(Br)c(I)cc12
InChIInChI=1S/C18H20BrClFIN4O2/c1-9-8-25(17(27)28-18(2,3)4)5-6-26(9)15-10-7-11(22)12(19)13(21)14(10)23-16(20)24-15/h7,9H,5-6,8H2,1-4H3/t9-/m0/s1
InChIKeyKXJNSGXXBZDKRC-VIFPVBQESA-N
MW585.64 g/mol
LogP5.24
Rot. Bonds1

About tert-butyl (3S)-4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 146652147) has the molecular formula C18H20BrClFIN4O2 and a molecular weight of 585.64 g/mol. Its IUPAC name is tert-butyl (3S)-4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
PubChem CID146652147
Molecular FormulaC18H20BrClFIN4O2
Molecular Weight585.64 g/mol
Exact Mass583.95
IUPAC Nametert-butyl (3S)-4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(Cl)nc2c(F)c(Br)c(I)cc12
InChIInChI=1S/C18H20BrClFIN4O2/c1-9-8-25(17(27)28-18(2,3)4)5-6-26(9)15-10-7-11(22)12(19)13(21)14(10)23-16(20)24-15/h7,9H,5-6,8H2,1-4H3/t9-/m0/s1
InChIKeyKXJNSGXXBZDKRC-VIFPVBQESA-N
XLogP5.24
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.64
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate (CID 146652147) is tert-butyl (3S)-4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc(Cl)nc2c(F)c(Br)c(I)cc12.
What is the InChIKey of tert-butyl (3S)-4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate?
The InChIKey is KXJNSGXXBZDKRC-VIFPVBQESA-N. The full InChI is InChI=1S/C18H20BrClFIN4O2/c1-9-8-25(17(27)28-18(2,3)4)5-6-26(9)15-10-7-11(22)12(19)13(21)14(10)23-16(20)24-15/h7,9H,5-6,8H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 585.64 g/mol, XLogP of 5.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-(7-bromo-2-chloro-8-fluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146652147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).