(4S)-6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-6-azaspiro[3.5]nonan-3-one

C16H13BrF3N3O — CID 176908508

IUPAC(4S)-6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-6-azaspiro[3.5]nonan-3-one
SMILESO=C1CC[C@]12CCCN(c1nc(F)nc3c(F)c(Br)c(F)cc13)C2
InChIInChI=1S/C16H13BrF3N3O/c17-11-9(18)6-8-13(12(11)19)21-15(20)22-14(8)23-5-1-3-16(7-23)4-2-10(16)24/h6H,1-5,7H2/t16-/m0/s1
InChIKeyDMEIGCQAZHXTJC-INIZCTEOSA-N
MW400.20 g/mol
LogP3.76
Rot. Bonds1

About (4S)-6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-6-azaspiro[3.5]nonan-3-one

(4S)-6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-6-azaspiro[3.5]nonan-3-one (PubChem CID 176908508) has the molecular formula C16H13BrF3N3O and a molecular weight of 400.20 g/mol. Its IUPAC name is (4S)-6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-6-azaspiro[3.5]nonan-3-one.

Molecular Properties

Compound Name(4S)-6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-6-azaspiro[3.5]nonan-3-one
PubChem CID176908508
Molecular FormulaC16H13BrF3N3O
Molecular Weight400.20 g/mol
Exact Mass399.02
IUPAC Name(4S)-6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-6-azaspiro[3.5]nonan-3-one
SMILESO=C1CC[C@]12CCCN(c1nc(F)nc3c(F)c(Br)c(F)cc13)C2
InChIInChI=1S/C16H13BrF3N3O/c17-11-9(18)6-8-13(12(11)19)21-15(20)22-14(8)23-5-1-3-16(7-23)4-2-10(16)24/h6H,1-5,7H2/t16-/m0/s1
InChIKeyDMEIGCQAZHXTJC-INIZCTEOSA-N
XLogP3.76
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.20
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-1,9-dioxa-6-azaspiro[3.6]decane
CID 169126415
3-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 174215051
1-[7-bromo-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-4-yl]-3-methylpiperidin-3-ol
CID 168906662
(3R)-1-[7-bromo-6,8-difluoro-2-[(6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]quinazolin-4-yl]-3-methylpiperidin-3-ol
CID 169126379
(3R)-1-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3-methylpiperidin-3-amine
CID 171613477
tert-butyl 9-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-1,9-diazaspiro[4.5]decane-1-carboxylate
CID 171422996
8-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 172556403
6-(7-chloro-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl)-6-azaspiro[3.5]nonan-2-one
CID 167468683
(4R)-6-methyl-6-azaspiro[3.5]nonan-3-one
CID 129450959
tert-butyl 3-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,5-difluoro-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176641438
9-[2,6,8-trifluoro-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,3,9-triazaspiro[4.5]decan-2-one
CID 171063004
7-bromo-6-chloro-4-(1,7-diazaspiro[3.4]octan-7-yl)-8-fluoro-2-methoxyquinazoline
CID 170572041

Frequently Asked Questions

What is the IUPAC name of (4S)-6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-6-azaspiro[3.5]nonan-3-one?
The IUPAC name of (4S)-6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-6-azaspiro[3.5]nonan-3-one (CID 176908508) is (4S)-6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-6-azaspiro[3.5]nonan-3-one.
What is the SMILES notation for (4S)-6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-6-azaspiro[3.5]nonan-3-one?
The canonical SMILES for (4S)-6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-6-azaspiro[3.5]nonan-3-one is O=C1CC[C@]12CCCN(c1nc(F)nc3c(F)c(Br)c(F)cc13)C2.
What is the InChIKey of (4S)-6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-6-azaspiro[3.5]nonan-3-one?
The InChIKey is DMEIGCQAZHXTJC-INIZCTEOSA-N. The full InChI is InChI=1S/C16H13BrF3N3O/c17-11-9(18)6-8-13(12(11)19)21-15(20)22-14(8)23-5-1-3-16(7-23)4-2-10(16)24/h6H,1-5,7H2/t16-/m0/s1.
What are the key properties of (4S)-6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-6-azaspiro[3.5]nonan-3-one?
(4S)-6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-6-azaspiro[3.5]nonan-3-one has a molecular weight of 400.20 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-(7-bromo-2,6,8-trifluoroquinazolin-4-yl)-6-azaspiro[3.5]nonan-3-one is sourced from PubChem (CID 176908508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).