(3S)-4-(7-bromo-6-chloro-2,8-difluoroquinazolin-4-yl)-3-methylmorpholine

C13H11BrClF2N3O — CID 172556442

IUPAC(3S)-4-(7-bromo-6-chloro-2,8-difluoroquinazolin-4-yl)-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(F)nc2c(F)c(Br)c(Cl)cc12
InChIInChI=1S/C13H11BrClF2N3O/c1-6-5-21-3-2-20(6)12-7-4-8(15)9(14)10(16)11(7)18-13(17)19-12/h4,6H,2-3,5H2,1H3/t6-/m0/s1
InChIKeyKRZBUVQTRLLZOU-LURJTMIESA-N
MW378.60 g/mol
LogP3.55
Rot. Bonds1

About (3S)-4-(7-bromo-6-chloro-2,8-difluoroquinazolin-4-yl)-3-methylmorpholine

(3S)-4-(7-bromo-6-chloro-2,8-difluoroquinazolin-4-yl)-3-methylmorpholine (PubChem CID 172556442) has the molecular formula C13H11BrClF2N3O and a molecular weight of 378.60 g/mol. Its IUPAC name is (3S)-4-(7-bromo-6-chloro-2,8-difluoroquinazolin-4-yl)-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-(7-bromo-6-chloro-2,8-difluoroquinazolin-4-yl)-3-methylmorpholine
PubChem CID172556442
Molecular FormulaC13H11BrClF2N3O
Molecular Weight378.60 g/mol
Exact Mass376.97
IUPAC Name(3S)-4-(7-bromo-6-chloro-2,8-difluoroquinazolin-4-yl)-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(F)nc2c(F)c(Br)c(Cl)cc12
InChIInChI=1S/C13H11BrClF2N3O/c1-6-5-21-3-2-20(6)12-7-4-8(15)9(14)10(16)11(7)18-13(17)19-12/h4,6H,2-3,5H2,1H3/t6-/m0/s1
InChIKeyKRZBUVQTRLLZOU-LURJTMIESA-N
XLogP3.55
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.60
LogP ≤ 53.55
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

(1S,7S,8S)-2-(7-bromo-2-chloro-6,8-difluoroquinazolin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
CID 178101600
2-[7-bromo-2-chloro-8-fluoro-6-(trifluoromethyl)quinazolin-4-yl]-5-oxa-2-azabicyclo[5.1.0]octane
CID 178101654
(5R)-4-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-5,6-dimethyl-1,4-oxazepane;molecular hydrogen;hydrofluoride
CID 176951651
4-(5-chloro-3-fluoro-2-pyridinyl)-3-methylmorpholine
CID 79727473
3,5-dichloro-N-methyl-6-(3-methylmorpholin-4-yl)pyridin-2-amine
CID 102756106
(1R,7S)-2-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-8-methyl-5-oxa-2-azabicyclo[5.1.0]octane;molecular hydrogen;hydrofluoride
CID 176951483
(3S)-4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-3-methylmorpholine
CID 59829505
(3S)-4-[7-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-4-yl]-3-methylmorpholine
CID 59703371
4-(4-chloro-1,2,5-thiadiazol-3-yl)-3-methylmorpholine
CID 43808294
tert-butyl (3S)-4-(7-bromo-6-chloro-8-fluoro-2-methylsulfonylquinazolin-4-yl)-3-methylpiperazine-1-carboxylate
CID 171484065
7-bromo-4-(2,5-diazabicyclo[2.2.0]hexan-2-yl)-2,8-difluoro-6-methylquinazoline
CID 176976479
4-(4,8-dichloro-1,7-naphthyridin-2-yl)-3-methylmorpholine
CID 134446451

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(7-bromo-6-chloro-2,8-difluoroquinazolin-4-yl)-3-methylmorpholine?
The IUPAC name of (3S)-4-(7-bromo-6-chloro-2,8-difluoroquinazolin-4-yl)-3-methylmorpholine (CID 172556442) is (3S)-4-(7-bromo-6-chloro-2,8-difluoroquinazolin-4-yl)-3-methylmorpholine.
What is the SMILES notation for (3S)-4-(7-bromo-6-chloro-2,8-difluoroquinazolin-4-yl)-3-methylmorpholine?
The canonical SMILES for (3S)-4-(7-bromo-6-chloro-2,8-difluoroquinazolin-4-yl)-3-methylmorpholine is C[C@H]1COCCN1c1nc(F)nc2c(F)c(Br)c(Cl)cc12.
What is the InChIKey of (3S)-4-(7-bromo-6-chloro-2,8-difluoroquinazolin-4-yl)-3-methylmorpholine?
The InChIKey is KRZBUVQTRLLZOU-LURJTMIESA-N. The full InChI is InChI=1S/C13H11BrClF2N3O/c1-6-5-21-3-2-20(6)12-7-4-8(15)9(14)10(16)11(7)18-13(17)19-12/h4,6H,2-3,5H2,1H3/t6-/m0/s1.
What are the key properties of (3S)-4-(7-bromo-6-chloro-2,8-difluoroquinazolin-4-yl)-3-methylmorpholine?
(3S)-4-(7-bromo-6-chloro-2,8-difluoroquinazolin-4-yl)-3-methylmorpholine has a molecular weight of 378.60 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(7-bromo-6-chloro-2,8-difluoroquinazolin-4-yl)-3-methylmorpholine is sourced from PubChem (CID 172556442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).