7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one

C16H15BrF3N3O2 — CID 171613429

IUPAC7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one
SMILESO=c1[nH]c(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Br)c(F)cc12
InChIInChI=1S/C16H15BrF3N3O2/c17-11-10(19)4-9-13(12(11)20)21-15(22-14(9)24)25-7-16-2-1-3-23(16)6-8(18)5-16/h4,8H,1-3,5-7H2,(H,21,22,24)/t8-,16+/m1/s1
InChIKeyROGDFXSENINFKQ-BCTVWOGZSA-N
MW418.21 g/mol
LogP2.92
Rot. Bonds3

About 7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one

7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one (PubChem CID 171613429) has the molecular formula C16H15BrF3N3O2 and a molecular weight of 418.21 g/mol. Its IUPAC name is 7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one
PubChem CID171613429
Molecular FormulaC16H15BrF3N3O2
Molecular Weight418.21 g/mol
Exact Mass417.03
IUPAC Name7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one
SMILESO=c1[nH]c(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Br)c(F)cc12
InChIInChI=1S/C16H15BrF3N3O2/c17-11-10(19)4-9-13(12(11)20)21-15(22-14(9)24)25-7-16-2-1-3-23(16)6-8(18)5-16/h4,8H,1-3,5-7H2,(H,21,22,24)/t8-,16+/m1/s1
InChIKeyROGDFXSENINFKQ-BCTVWOGZSA-N
XLogP2.92
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.21
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one with MolForge

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Related Compounds

7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one
CID 171613565
7-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 172556440
7-[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one
CID 168906607
(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
7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one
CID 170618902
7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one
CID 167468581
7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-4-methylsulfanylquinazoline
CID 177213366
(6S)-4-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol
CID 171613667
7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one
CID 171731469
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
7-bromo-6-chloro-5-[(E,2S)-2-(2,2-difluoroethylamino)pent-3-enoxy]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one
CID 169182446
7-[3-[bis[(4-methoxyphenyl)methyl]amino]-7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]isoquinolin-1-yl]-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one
CID 171062961

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one?
The IUPAC name of 7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one (CID 171613429) is 7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one.
What is the SMILES notation for 7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one?
The canonical SMILES for 7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one is O=c1[nH]c(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Br)c(F)cc12.
What is the InChIKey of 7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one?
The InChIKey is ROGDFXSENINFKQ-BCTVWOGZSA-N. The full InChI is InChI=1S/C16H15BrF3N3O2/c17-11-10(19)4-9-13(12(11)20)21-15(22-14(9)24)25-7-16-2-1-3-23(16)6-8(18)5-16/h4,8H,1-3,5-7H2,(H,21,22,24)/t8-,16+/m1/s1.
What are the key properties of 7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one?
7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one has a molecular weight of 418.21 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one is sourced from PubChem (CID 171613429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).