(3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylic acid

C14H12BrF2IN4O2 — CID 146624871

IUPAC(3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1c1nc(F)nc2c(F)c(Br)c(I)cc12
InChIInChI=1S/C14H12BrF2IN4O2/c1-6-5-21(14(23)24)2-3-22(6)12-7-4-8(18)9(15)10(16)11(7)19-13(17)20-12/h4,6H,2-3,5H2,1H3,(H,23,24)/t6-/m0/s1
InChIKeyFVOJSMZSWRVLRY-LURJTMIESA-N
MW513.08 g/mol
LogP3.46
Rot. Bonds1

About (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylic acid

(3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylic acid (PubChem CID 146624871) has the molecular formula C14H12BrF2IN4O2 and a molecular weight of 513.08 g/mol. Its IUPAC name is (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylic acid
PubChem CID146624871
Molecular FormulaC14H12BrF2IN4O2
Molecular Weight513.08 g/mol
Exact Mass511.92
IUPAC Name(3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1c1nc(F)nc2c(F)c(Br)c(I)cc12
InChIInChI=1S/C14H12BrF2IN4O2/c1-6-5-21(14(23)24)2-3-22(6)12-7-4-8(18)9(15)10(16)11(7)19-13(17)20-12/h4,6H,2-3,5H2,1H3,(H,23,24)/t6-/m0/s1
InChIKeyFVOJSMZSWRVLRY-LURJTMIESA-N
XLogP3.46
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.08
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylic acid (CID 146624871) is (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylic acid is C[C@H]1CN(C(=O)O)CCN1c1nc(F)nc2c(F)c(Br)c(I)cc12.
What is the InChIKey of (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylic acid?
The InChIKey is FVOJSMZSWRVLRY-LURJTMIESA-N. The full InChI is InChI=1S/C14H12BrF2IN4O2/c1-6-5-21(14(23)24)2-3-22(6)12-7-4-8(18)9(15)10(16)11(7)19-13(17)20-12/h4,6H,2-3,5H2,1H3,(H,23,24)/t6-/m0/s1.
What are the key properties of (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylic acid?
(3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylic acid has a molecular weight of 513.08 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(7-bromo-2,8-difluoro-6-iodoquinazolin-4-yl)-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146624871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).